BioLiP

PDB

BioLiP

PDB CCD ID:

9OH

Number of entries in BioLiP:

Chemical formula:

C18 H32 O4

InChI:

InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16+,17+/m0/s1

InChIKey:

WCCLYKMJXGYGEN-WFZKJPOOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCCC[CH]1O[CH]1C=C[CH](O)CCCCCCCC(O)=O
ACDLabs 10.04	O=C(O)CCCCCCCC(O)/C=C/C1OC1CCCCC
OpenEye OEToolkits 1.5.0	CCCCCC1C(O1)C=CC(CCCCCCCC(=O)O)O
OpenEye OEToolkits 1.5.0	CCCCC[C@@H]1[C@H](O1)\C=C\[C@H](CCCCCCCC(=O)O)O
CACTVS 3.341	CCCCC[C@H]1O[C@@H]1/C=C/[C@@H](O)CCCCCCCC(O)=O

Name:

(TRANS-12,13-EPOXY)-9-HYDROXY-10(E)-OCTADECENOIC ACID

ZINC:

ZINC000005973325

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).