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BioLiP

PDB CCD ID: KUD
Number of entries in BioLiP: 5
Chemical formula: C14 H16 O3
InChI: InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m0/s1
InChIKey: NMNCOSWJMSHIOO-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)C2CCCC2CC(=O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O
CACTVS 3.385OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2
ACDLabs 12.01C2CCC(C(=O)c1ccccc1)C2CC(O)=O
Name:[(1S,2R)-2-(benzenecarbonyl)cyclopentyl]acetic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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