BioLiP

PDB

BioLiP

PDB CCD ID:

FKW

Number of entries in BioLiP:

Chemical formula:

C17 H14 N4 O4

InChI:

InChI=1S/C17H14N4O4/c22-16-7-11(5-6-15(16)21(24)25)9-19-20-17(23)8-12-10-18-14-4-2-1-3-13(12)14/h1-7,9-10,18,22H,8H2,(H,20,23)/b19-9+

InChIKey:

BTUGCKBHIRLBIC-DJKKODMXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1cc(ccc1[N+]([O-])=O)C=NNC(=O)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(c[nH]2)CC(=O)N/N=C/c3ccc(c(c3)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)c(c[nH]2)CC(=O)NN=Cc3ccc(c(c3)O)[N+](=O)[O-]
CACTVS 3.385	Oc1cc(ccc1[N+]([O-])=O)/C=N/NC(=O)Cc2c[nH]c3ccccc23

Name:

2-(1~{H}-indol-3-yl)-~{N}-[(~{E})-(4-nitro-3-oxidanyl-phenyl)methylideneamino]ethanamide

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).