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- ChemComp-J1H: [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: J1H
NameName: [(3~{R})-3-[[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]phenyl]carbonylsulfamoyl]-2-nitro-phenyl]amino]-4-phenylsulfanyl-butyl]-(2-hydroxy-2-oxoethyl)-dimethyl-azanium

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Chemical information

Composition
Formula: C44H48ClN6O7S2 / Number of atoms: 108 / Formula weight: 872.471 / Formal charge: 1
Others

6qgg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QGG
History
Create componentJan 11, 2019
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[N+](C)(CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O
OpenEye OEToolkits 2.0.6C[N+](C)(CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(Cl)cc6)CC(O)=O
OpenEye OEToolkits 2.0.6C[N+](C)(CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)Cc5ccccc5c6ccc(cc6)Cl)CC(=O)O

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InChI

InChI 1.03InChI=1S/C44H47ClN6O7S2/c1-51(2,30-43(52)53)27-22-36(31-59-38-9-4-3-5-10-38)46-41-21-20-39(28-42(41)50(55)56)60(57,58)47-44(54)33-14-18-37(19-15-33)49-25-23-48(24-26-49)29-34-8-6-7-11-40(34)32-12-16-35(45)17-13-32/h3-21,28,36,46H,22-27,29-31H2,1-2H3,(H-,47,52,53,54)/p+1/t36-/m1/s1

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InChIKey

InChI 1.03RWBVZZCFXRVCAC-PSXMRANNSA-O

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PDB entries

Showing all 1 items

PDB-6qgg:
Structure of human Bcl-2 in complex with analogue of ABT-737

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