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BioLiP

PDB CCD ID: 13S
Number of entries in BioLiP: 1
Chemical formula: C18 H32 O4
InChI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1
InChIKey: JDSRHVWSAMTSSN-IRQZEAMPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H](\C=C\C=C/CCCCCCCC(=O)O)OO
CACTVS 3.341CCCCC[CH](OO)C=CC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCCCC/C=C\C=C\C(OO)CCCCC
OpenEye OEToolkits 1.5.0CCCCCC(C=CC=CCCCCCCCC(=O)O)OO
Name:13(S)-HYDROPEROXY-9(Z),11(E)-OCTADECADIENOIC ACID
ChEMBL: CHEMBL1229641
ZINC: ZINC000008219593
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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