BioLiP

PDB

BioLiP

PDB CCD ID:

V72

Number of entries in BioLiP:

Chemical formula:

C19 H24 N6 O2

InChI:

InChI=1S/C19H24N6O2/c1-5-17(26)24(4)14-8-19(2,9-14)27-18-16-6-7-20-25(16)12-15(22-18)13-10-21-23(3)11-13/h6-7,10-12,14H,5,8-9H2,1-4H3/t14-,19-

InChIKey:

MOIIQKULMWBCCK-QUWSVYMGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCC(=O)N(C)C1CC(C)(C1)Oc1nc(cn2nccc12)c1cn(C)nc1
CACTVS 3.385	CCC(=O)N(C)[C@H]1C[C@](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.7	CCC(=O)N(C)C1CC(C1)(C)Oc2c3ccnn3cc(n2)c4cnn(c4)C
CACTVS 3.385	CCC(=O)N(C)[CH]1C[C](C)(C1)Oc2nc(cn3nccc23)c4cnn(C)c4

Name:

N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide

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).