BioLiP

PDB

BioLiP

PDB CCD ID:

LNB

Number of entries in BioLiP:

Chemical formula:

C18 H31 N O4

InChI:

InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+

InChIKey:

ZYFTUIURWQWFKQ-QIAGQCQHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CCCCCC=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0	CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]
CACTVS 3.341	CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
CACTVS 3.341	CCCCCC=C(CC=CCCCCCCCC(O)=O)[N+]([O-])=O

Name:

(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid

ChEMBL:

CHEMBL554608

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).