BioLiP

PDB

BioLiP

PDB CCD ID:

74F

Number of entries in BioLiP:

Chemical formula:

C19 H22 N10 O

InChI:

InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1

InChIKey:

FXHVFSHZRDKMCE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
CACTVS 3.385	C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
OpenEye OEToolkits 2.0.5	CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
OpenEye OEToolkits 2.0.5	C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5

Name:

3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

ChEMBL:

CHEMBL4090281

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).