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- ChemComp-EXV: 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EXV
NameName: 3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid

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Chemical information

Composition
Formula: C19H18N2O3 / Number of atoms: 42 / Formula weight: 322.358 / Formal charge: 0
Others

6cco

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EXV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCO
History
Create componentFeb 8, 2018
Initial releaseMar 14, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O
CACTVS 3.385OC(=O)c1cccc(c1)[CH]2CCC[CH]2c3[nH]c4c(O)cccc4n3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C2CCCC2c3[nH]c4c(n3)cccc4O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(c1)[C@H]2CCC[C@@H]2c3[nH]c4c(O)cccc4n3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)[C@H]2CCC[C@@H]2c3[nH]c4c(n3)cccc4O

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InChI

InChI 1.03InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1

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InChIKey

InChI 1.03HDENXLNFCHSDIF-KGLIPLIRSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
OpenEye OEToolkits 2.0.63-[(1~{S},2~{S})-2-(7-oxidanyl-1~{H}-benzimidazol-2-yl)cyclopentyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6cco:
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid

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