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- ChemComp-B50: 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: B50
NameName: 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C29H37ClN4O3 / Number of atoms: 74 / Formula weight: 525.082 / Formal charge: 0
Others

3spf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B50 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SPF
History
Create componentJul 7, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)c3c(c2ccccc2)c(n(c3)CCC(O)CO)C(=O)NCCCN4CCN(CC4)C
CACTVS 3.370CN1CCN(CCCNC(=O)c2n(CC[CH](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CCC(CO)O)c3ccc(cc3)Cl)c4ccccc4

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CCCNC(=O)c2n(CC[C@H](O)CO)cc(c3ccc(Cl)cc3)c2c4ccccc4)CC1
OpenEye OEToolkits 1.7.2CN1CCN(CC1)CCCNC(=O)c2c(c(cn2CC[C@@H](CO)O)c3ccc(cc3)Cl)c4ccccc4

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InChI

InChI 1.03InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1

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InChIKey

InChI 1.03DXJMWRCEEVNUJU-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.21-[(3S)-3,4-bis(oxidanyl)butyl]-4-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-pyrrole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3spf:
Crystal Structure of Bcl-xL bound to BM501

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