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- ChemComp-L1Y: 4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: L1Y
NameName: 4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid

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Chemical information

Composition
Formula: C15H16O5 / Number of atoms: 36 / Formula weight: 276.285 / Formal charge: 0
Others

6nu6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NU6
History
Create componentJan 31, 2019
Initial releaseFeb 5, 2020
External linksUniChem / ChemSpider / 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(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1

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InChIKey

InChI 1.03AIBKYDBZFDNIIN-NEPJUHHUSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid
OpenEye OEToolkits 2.0.74-[(1~{S},2~{R})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]carbonylbenzoic acid

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PDB entries

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PDB-6nu6:
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5

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