BioLiP

PDB

BioLiP

PDB CCD ID:

NRO

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O5

InChI:

InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-

InChIKey:

IRHZCQDCMUWUKV-RAXLEYEMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC(=Cc1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CCCC(=Cc1ccc(o1)c2cccc(c2)C(=O)O)[N+](=O)[O-]
CACTVS 3.341	CCC\C(=C\c1oc(cc1)c2cccc(c2)C(O)=O)[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)/C(=C\c1oc(cc1)c2cccc(C(=O)O)c2)CCC

Name:

3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid

DrugBank:

DB08302

ZINC:

ZINC000006050692

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).