Cetuximab based antibody-drug conjugate
                    3D
 Structure written by MMmdl.
131136  0  0  1  0            999 V2000
   -3.5098    3.1226    2.0492 Cl  0  0  0  0  0  0
    6.6197   -1.1237   -3.3640 S   0  0  0  0  0  0
   -0.5861   -1.7117   -2.1426 O   0  0  0  0  0  0
    1.1910   -0.8223    0.0669 O   0  0  0  0  0  0
    1.3807   -4.3926   -4.3017 O   0  0  0  0  0  0
    3.7978   -1.7728   -5.2005 O   0  0  0  0  0  0
    2.5592   -0.5049   -7.4240 O   0  0  0  0  0  0
    0.2928    0.7298    2.4969 O   0  0  0  0  0  0
    1.4929   -5.2968   -6.3338 O   0  0  0  0  0  0
    0.9577    0.5851   -1.7308 O   0  0  0  0  0  0
    4.5462    3.2652   -2.4245 O   0  0  0  0  0  0
    8.7338   -7.3198    4.7692 O   0  0  0  0  0  0
   -4.8979    3.9654   -0.3608 O   0  0  0  0  0  0
    5.5911   -2.2495   -0.4871 O   0  0  0  0  0  0
    8.0914   -5.5959   -2.4233 O   0  0  0  0  0  0
    2.0648   -3.0609   -6.1235 N   0  0  0  0  0  0
   -0.6341    2.4602    1.3468 N   0  0  0  0  0  0
    3.3989    1.7853   -1.1253 N   0  0  0  0  0  0
    6.6801   -4.1320   -1.2972 N   0  0  0  0  0  0
    6.7521   -8.1274    5.4194 N   0  0  0  0  0  0
   -0.8826   -2.0785   -0.8289 C   0  0  1  0  0  0
   -0.2845   -3.0529   -1.8531 C   0  0  2  0  0  0
    1.1816   -3.5804   -1.9858 C   0  0  1  0  0  0
   -0.1868   -1.1827    0.2659 C   0  0  2  0  0  0
    1.8411   -3.3839   -3.3881 C   0  0  2  0  0  0
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    2.1795   -3.3563   -0.8392 C   0  0  0  0  0  0
    1.7290   -1.9603   -4.0007 C   0  0  0  0  0  0
   -1.0675    0.0572    0.6559 C   0  0  0  0  0  0
    2.3965   -1.8294   -5.3986 C   0  0  1  0  0  0
    1.9150   -0.5484   -6.1481 C   0  0  1  0  0  0
   -0.4151    1.1300    1.5697 C   0  0  0  0  0  0
    1.6663   -4.3019   -5.6349 C   0  0  0  0  0  0
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    3.1410    0.3901   -0.6696 C   0  0  2  0  0  0
    2.1093    0.7664   -5.3812 C   0  0  0  0  0  0
    6.5626   -5.8170    0.6087 C   0  0  1  0  0  0
   -1.4303    2.9311    0.2871 C   0  0  0  0  0  0
    0.0005    3.4779    2.1909 C   0  0  0  0  0  0
    3.6605    0.1845    0.7788 C   0  0  0  0  0  0
    6.9629   -4.8086    1.7140 C   0  0  0  0  0  0
    5.6364   -6.8846    1.2338 C   0  0  0  0  0  0
    6.8003   -6.6306    3.4673 C   0  0  1  0  0  0
    1.1675    1.5272   -4.7823 C   0  0  0  0  0  0
    7.6991   -5.5065    2.8770 C   0  0  0  0  0  0
    6.3337   -7.6417    2.3845 C   0  0  0  0  0  0
    2.0069    0.4105   -8.3635 C   0  0  0  0  0  0
    5.8689   -5.1436   -0.6004 C   0  0  0  0  0  0
   -0.8618    3.0431   -0.9851 C   0  0  0  0  0  0
    4.2296    2.1034   -2.1583 C   0  0  0  0  0  0
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    2.8986    2.8723   -0.2626 C   0  0  0  0  0  0
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    7.5161   -7.3905    4.6074 C   0  0  0  0  0  0
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    7.4629   -2.0763   -2.0571 C   0  0  1  0  0  0
    4.8139    1.0004   -3.0570 C   0  0  0  0  0  0
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    8.3236   -3.1796   -2.6221 C   0  0  0  0  0  0
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M  END
> <s_m_entry_id>
9

> <s_m_entry_name>
emtansine_SMCC-DM1.1

> <PUBCHEM_COMPOUND_CID>
163341910

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABEAAAAAAAAAAAAEgAAAWAAAAA8YIAAAAAAAAABAAAAHgYQCAAADX7l2CayzoPABgiIAiXSWACCCAAhJlAIiAGOb4kPJjfls7vPcChn9jn76Af//P/OBAABQgAACBCIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxo-pyrrolidin-3-yl]sulfanylpropanoyl-methyl-amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[3-[[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxo-3-pyrrolidinyl]thio]-1-oxopropyl]-methylamino]propanoic acid [(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>S</I>,16<I>Z</I>,18<I>Z</I>,20<I>R</I>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2<I>S</I>)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-carbamoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-aminocarbonylcyclohexyl)methyl]-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpropanoyl-methyl-amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[3-[[1-[(4-carbamoylcyclohexyl)methyl]-2,5-diketo-pyrrolidin-3-yl]thio]propanoyl-methyl-amino]propionic acid [(1S,2R,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C47H64ClN5O13S/c1-25-10-9-11-35(63-8)47(61)23-33(64-45(60)50-47)26(2)41-46(4,66-41)36(22-38(55)52(6)31-19-29(18-25)20-32(62-7)40(31)48)65-44(59)27(3)51(5)37(54)16-17-67-34-21-39(56)53(43(34)58)24-28-12-14-30(15-13-28)42(49)57/h9-11,19-20,26-28,30,33-36,41,61H,12-18,21-24H2,1-8H3,(H2,49,57)(H,50,60)/b11-9-,25-10-/t26-,27+,28?,30?,33+,34?,35-,36+,41+,46-,47+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPWQMVXPTHKASL-NVDAOWMUSA-N

> <PUBCHEM_EXACT_MASS>
973.390986

> <PUBCHEM_MOLECULAR_FORMULA>
C47H64ClN5O13S

> <PUBCHEM_MOLECULAR_WEIGHT>
974.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)N)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)N)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
262

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
973.390986

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
67

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
35  18  6
56  2  3
21  26  5
22  68  5
23  27  5
25  71  5
38  49  8
38  51  8
24  4  5
49  55  8
51  63  8
55  64  8
30  6  5
63  64  8
31  7  6

> <s_m_Source_Path>
D:\Project\ADC\linker_payload

> <s_m_Source_File>
emtansine_SMCC-DM1.sdf

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <i_f3d_flags>
0

> <r_lp_tautomer_probability>
1

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
54.043641

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
163341910-1

> <s_m_job_name>
ligprep_5

> <PUBCHEM_XLOGP3>
2

> <chiral flag>
1

> <version>
0

$$$$
