BioLiP

PDB

BioLiP

PDB CCD ID:

89T

Number of entries in BioLiP:

Chemical formula:

C17 H24 N8 O3 S

InChI:

InChI=1S/C17H24N8O3S/c1-11(10-28-4)18-16-8-7-14(23-29(26,27)25(2)3)17(20-16)19-12-5-6-13-15(9-12)22-24-21-13/h5-9,11,23H,10H2,1-4H3,(H2,18,19,20)(H,21,22,24)/t11-/m0/s1

InChIKey:

YQVOHKBYIBRJBY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C
CACTVS 3.385	COC[C@H](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
OpenEye OEToolkits 2.0.7	CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C
CACTVS 3.385	COC[CH](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1

Name:

N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

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).