BioLiP

PDB

BioLiP

PDB CCD ID:

FTA

Number of entries in BioLiP:

Chemical formula:

C16 H13 N7

InChI:

InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-

InChIKey:

FLPLCJJGNZGOAW-QXMHVHEDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N#CC(=CNc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
CACTVS 3.341	N#C/C(=C/Nc1ccc(Nc2ccccc2)cc1)c3n[nH]nn3
ACDLabs 10.04	N#C\C(=C\Nc2ccc(Nc1ccccc1)cc2)c3nnnn3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Nc2ccc(cc2)N\C=C(\C#N)/c3n[nH]nn3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Nc2ccc(cc2)NC=C(C#N)c3n[nH]nn3

Name:

3-(4-PHENYLAMINO-PHENYLAMINO)-2-(1H-TETRAZOL-5-YL)-ACRYLONITRILE

DrugBank:

DB04430

ZINC:

ZINC000005939104

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).