BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYY

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl N7 O2 S

InChI:

InChI=1S/C22H16ClN7O2S/c23-19-12-17(8-7-16(19)13-25)27-22-28-21(26)30(29-22)33(31,32)20-5-1-4-15-11-14(3-2-10-24)6-9-18(15)20/h1,4-9,11-12H,2-3H2,(H3,26,27,28,29)

InChIKey:

YLHDIFMTTOCZFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N
CACTVS 3.385	Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34
ACDLabs 14.52	O=S(=O)(c1cccc2cc(CCC#N)ccc21)n1nc(Nc2ccc(C#N)c(Cl)c2)nc1N

Name:

4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile

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).