BioLiP

PDB

BioLiP

PDB CCD ID:

M5D

Number of entries in BioLiP:

Chemical formula:

C19 H23 N7 O

InChI:

InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1

InChIKey:

GXEXIUKEWXZCEF-UMVBOHGHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1C[CH]1C(=O)N2CCN(C[CH]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
OpenEye OEToolkits 2.0.7	C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(c(n3)c4cnn(c4)C)C#N
CACTVS 3.385	C[C@@H]1C[C@H]1C(=O)N2CCN(C[C@H]2C)c3cnc(C#N)c(n3)c4cnn(C)c4
ACDLabs 12.01	c1(nc(cnc1C#N)N2CC(N(CC2)C(C3C(C3)C)=O)C)c4cnn(C)c4
OpenEye OEToolkits 2.0.7	CC1CC1C(=O)N2CCN(CC2C)c3cnc(c(n3)c4cnn(c4)C)C#N

Name:

5-{(3R)-3-methyl-4-[(1R,2R)-2-methylcyclopropane-1-carbonyl]piperazin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carbonitrile

ChEMBL:

CHEMBL4634634

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).