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BioLiP

PDB CCD ID: KSP
Number of entries in BioLiP: 12
Chemical formula: C14 H16 O4
InChI: InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m1/s1
InChIKey: LULBZYDRYZGRST-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2O
CACTVS 3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O
ACDLabs 12.01c1cccc(c1O)C(C2C(CCC2)CC(O)=O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O)O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)C2CCCC2CC(=O)O)O
Name:[(1R,2S)-2-(2-hydroxybenzene-1-carbonyl)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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