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BioLiP

PDB CCD ID: JAA
Number of entries in BioLiP: 23
Chemical formula: C12 H18 O3
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
InChIKey: ZNJFBWYDHIGLCU-HWKXXFMVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC=CC[CH]1[CH](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
CACTVS 3.385CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2CCC=CCC1C(CCC1=O)CC(=O)O
ACDLabs 12.01O=C1C(C(CC(=O)O)CC1)C\C=C/CC
Name:{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
ChEMBL: CHEMBL449572
ZINC: ZINC000004492883
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)(download the PDF file).
  • 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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