BioLiP

PDB

BioLiP

PDB CCD ID:

OPD

Number of entries in BioLiP:

Chemical formula:

C18 H28 O3

InChI:

InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/t15-,16-/m1/s1

InChIKey:

PMTMAFAPLCGXGK-HZPDHXFCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCC=CC[CH]1[CH](CCCCCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0	CCC=CC[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0	CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
ACDLabs 10.04	O=C1C=CC(CCCCCCCC(=O)O)C1C/C=C/CC
CACTVS 3.341	CCC=CC[C@@H]1[C@H](CCCCCCCC(O)=O)C=CC1=O

Name:

9R,13R-12-OXOPHYTODIENOIC ACID;
9R,13R-OPDA

DrugBank:

DB03007

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).