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- ChemComp-L5A: (4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: L5A
NameName: (4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid

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Chemical information

Composition
Formula: C16H20O4 / Number of atoms: 40 / Formula weight: 276.328 / Formal charge: 0
Others

6nvf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NVF
History
Create componentFeb 6, 2019
Initial releaseFeb 12, 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(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1

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InChIKey

InChI 1.03QKXFMUHRVZWRPO-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid
OpenEye OEToolkits 2.0.72-[4-[[(1~{S},2~{S})-2-(2-hydroxy-2-oxoethyl)cyclopentyl]methyl]phenyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-6nvf:
Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 8

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