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- ChemComp-4US: 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4US
NameName: 4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide

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Chemical information

Composition
Formula: C25H23ClN4O2 / Number of atoms: 55 / Formula weight: 446.929 / Formal charge: 0
Others

5bq0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BQ0
History
Create componentJun 1, 2015
Initial releaseSep 23, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c2cc(C(=O)N1CCN(CC1)C)cc3nc5c(c23)c(c4c(cccc4)Cl)ccc5C(=O)N
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c3c(ccc4C(=O)N)c5ccccc5Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)c2
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c3c(ccc4C(=O)N)c5ccccc5Cl

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InChI

InChI 1.03InChI=1S/C25H23ClN4O2/c1-29-10-12-30(13-11-29)25(32)15-6-7-18-21(14-15)28-23-19(24(27)31)9-8-17(22(18)23)16-4-2-3-5-20(16)26/h2-9,14,28H,10-13H2,1H3,(H2,27,31)

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InChIKey

InChI 1.03YICBVOVZLQDBBM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
OpenEye OEToolkits 1.9.24-(2-chlorophenyl)-7-(4-methylpiperazin-1-yl)carbonyl-9H-carbazole-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5bq0:
Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide

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