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- ChemComp-1E9: N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1E9
NameName: N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide

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Chemical information

Composition
Formula: C42H44ClN7O6S3 / Number of atoms: 103 / Formula weight: 874.49 / Formal charge: 0
Others

4ieh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1000000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IEH
History
Create componentDec 20, 2012
Initial releaseJul 10, 2013
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
CACTVS 3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl

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SMILES CANONICAL

CACTVS 3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
OpenEye OEToolkits 1.7.6CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl

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InChI

InChI 1.03InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1

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InChIKey

InChI 1.03IXACTXFUQMBZJI-MGBGTMOVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
OpenEye OEToolkits 1.7.6N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4ieh:
Crystal Structure of human Bcl-2 in complex with a small molecule inhibitor targeting Bcl-2 BH3 domain interactions

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