BioLiP

PDB

BioLiP

PDB CCD ID:

UPX

Number of entries in BioLiP:

Chemical formula:

C20 H17 N7 O3

InChI:

InChI=1S/C20H17N7O3/c1-12(25-26-20-21-9-10-22-20)13-5-7-15(8-6-13)23-19(28)16-11-14-3-2-4-17(27(29)30)18(14)24-16/h2-11,24H,1H3,(H,23,28)(H2,21,22,26)/b25-12+

InChIKey:

ZRMHKCSZOJQCBI-BRJLIKDPSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=NNc1[nH]ccn1)c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
CACTVS 3.370	CC(=N\Nc1[nH]ccn1)/c2ccc(NC(=O)c3[nH]c4c(cccc4[N+]([O-])=O)c3)cc2
OpenEye OEToolkits 1.7.0	CC(=NNc1[nH]ccn1)c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
OpenEye OEToolkits 1.7.0	C/C(=N\Nc1[nH]ccn1)/c2ccc(cc2)NC(=O)c3cc4cccc(c4[nH]3)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c2cccc1cc(nc12)C(=O)Nc4ccc(/C(=N/Nc3nccn3)C)cc4

Name:

N-{4-[(1E)-N-1H-IMIDAZOL-2-YLETHANEHYDRAZONOYL]PHENYL}-7-NITRO-1H-INDOLE-2-CARBOXAMIDE

ZINC:

ZINC000095920526

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).