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BioLiP

PDB CCD ID: 243
Number of entries in BioLiP: 4
Chemical formula: C18 H32 O3
InChI: InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKey: HNICUWMFWZBIFP-IRQZEAMPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCC[CH](O)C=CC=CCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)O
CACTVS 3.341CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C\C=C\C(O)CCCCC
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Name:(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
ChEMBL: CHEMBL451721
DrugBank: DB06926
ZINC: ZINC000004655397
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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