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S33 : Summary
Code
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S33
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One-letter code
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X
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Molecule name
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(2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2S)-2-[(3-chloranyl-4-methoxy-phenyl)sulfonylamino]-4-[(4-cyanophenyl)methylamino]-4-oxidanylidene-butanoyl]pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C32 H34 Cl2 N6 O6 S
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Formal charge
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0
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Molecular weight
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701.62 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)c2ccc(OC)c(Cl)c2)CC(=O)NCc3ccc(C#N)cc3)CCC4 |
SMILES
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CACTVS |
3.370 |
COc1ccc(cc1Cl)[S](=O)(=O)N[CH](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[CH]3C(=O)NCc4cc(Cl)ccc4CN |
SMILES
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OpenEye OEToolkits |
1.7.2 |
COc1ccc(cc1Cl)S(=O)(=O)NC(CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCCC3C(=O)NCc4cc(ccc4CN)Cl |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc(cc1Cl)[S](=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(Cl)ccc4CN |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
COc1ccc(cc1Cl)S(=O)(=O)N[C@@H](CC(=O)NCc2ccc(cc2)C#N)C(=O)N3CCC[C@H]3C(=O)NCc4cc(ccc4CN)Cl |
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IUPAC InChI | InChI=1S/C32H34Cl2N6O6S/c1-46-29-11-10-25(14-26(29)34)47(44,45)39-27(15-30(41)37-18-21-6-4-20(16-35)5-7-21)32(43)40-12-2-3-28(40)31(42)38-19-23-13-24(33)9-8-22(23)17-36/h4-11,13-14,27-28,39H,2-3,12,15,17-19,36H2,1H3,(H,37,41)(H,38,42)/t27-,28-/m0/s1 |
IUPAC InChI key | MSHHPYQVXLZTQG-NSOVKSMOSA-N |
Has sub-components |
BSZ
,
AS7
,
00T
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wwPDB Information |
Atom count
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81 (47 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2011-10-27
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Last modified at
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2012-10-19
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Status
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Released
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Obsoleted
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Not Assigned
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