BioLiP

PDB

BioLiP

PDB CCD ID:

EXJ

Number of entries in BioLiP:

Chemical formula:

C15 H13 Cl N6 O

InChI:

InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1

InChIKey:

NHMPMHHRMRFBHQ-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl
CACTVS 3.385	CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
CACTVS 3.385	CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1
ACDLabs 12.01	C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
OpenEye OEToolkits 2.0.6	CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl

Name:

(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

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).