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BioLiP

PDB CCD ID: LNB
Number of entries in BioLiP: 2
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:
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCCCC=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]
CACTVS 3.341CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
CACTVS 3.341CCCCCC=C(CC=CCCCCCCCC(O)=O)[N+]([O-])=O
Name:(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
ChEMBL: CHEMBL554608
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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