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BioLiP

PDB CCD ID: 6OC
Number of entries in BioLiP: 1
Chemical formula: C18 H30 O4
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
InChIKey: MLHUENSFQCPBQH-ZBKJIUGYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C/C\C=C/[C@@H](CC(=O)CCCCC(=O)O)O
CACTVS 3.341CCCCC\C=C/C/C=C\[C@H](O)CC(=O)CCCCC(O)=O
ACDLabs 10.04O=C(O)CCCCC(=O)CC(O)\C=C/C\C=C/CCCCC
OpenEye OEToolkits 1.5.0CCCCCC=CCC=CC(CC(=O)CCCCC(=O)O)O
CACTVS 3.341CCCCCC=CCC=C[CH](O)CC(=O)CCCCC(O)=O
Name:(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
DrugBank: DB07209
ZINC: ZINC000053682988
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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