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BioLiP

PDB CCD ID: L5J
Number of entries in BioLiP: 4
Chemical formula: C16 H20 O4
InChI: InChI=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-/m1/s1
InChIKey: QKXFMUHRVZWRPO-ZIAGYGMSSA-N
SMILES:
SoftwareSMILES
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
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
Name:(4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)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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