BioLiP

PDB

BioLiP

PDB CCD ID:

X9K

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5 O2

InChI:

InChI=1S/C22H19N5O2/c1-13-12-19(16-10-11-24-20(16)21(13)28)27-26-15-8-6-14(7-9-15)22(29)25-18-5-3-2-4-17(18)23/h2-12,24,28H,23H2,1H3,(H,25,29)/b27-26+

InChIKey:

AVQOPWVXLVSAIX-CYYJNZCTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O)Nc4ccccc4N
OpenEye OEToolkits 2.0.7	Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc(cc3)C(=O)Nc4ccccc4N
CACTVS 3.385	Cc1cc(N=Nc2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4c1O

Name:

~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide

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).