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- ChemComp-396: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 396
NameName: 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide

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Chemical information

Composition
Formula: C28H25ClN4O4 / Number of atoms: 62 / Formula weight: 516.976 / Formal charge: 0
Others

3bi6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 396 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3BI6
History
Create componentDec 4, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04Clc1ccccc1c2cc6c(c3c2C(=O)NC3=O)c5c(cc(C(=O)NCCN4CCCC4)c(O)c5)n6C
CACTVS 3.341Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)NC(=O)c35)C(=O)NCCN6CCCC6
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c4c1cc(c(c4)O)C(=O)NCCN5CCCC5)C(=O)NC3=O)c6ccccc6Cl

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SMILES CANONICAL

CACTVS 3.341Cn1c2cc(c(O)cc2c3c1cc(c4ccccc4Cl)c5C(=O)NC(=O)c35)C(=O)NCCN6CCCC6
OpenEye OEToolkits 1.5.0Cn1c2cc(c3c(c2c4c1cc(c(c4)O)C(=O)NCCN5CCCC5)C(=O)NC3=O)c6ccccc6Cl

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InChI

InChI 1.03InChI=1S/C28H25ClN4O4/c1-32-20-13-18(26(35)30-8-11-33-9-4-5-10-33)22(34)14-17(20)23-21(32)12-16(15-6-2-3-7-19(15)29)24-25(23)28(37)31-27(24)36/h2-3,6-7,12-14,34H,4-5,8-11H2,1H3,(H,30,35)(H,31,36,37)

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InChIKey

InChI 1.03LFRLUVCEFWYSFT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)-1,2,3,6-tetrahydropyrrolo[3,4-c]carbazole-8-carboxamide
OpenEye OEToolkits 1.5.04-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide

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PDB entries

Showing all 1 items

PDB-3bi6:
Wee1 kinase complex with inhibitor PD352396

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