BioLiP

PDB

BioLiP

PDB CCD ID:

7IK

Number of entries in BioLiP:

Chemical formula:

C14 H22 N4 O2

InChI:

InChI=1S/C14H22N4O2/c1-9(2)12-7-15-14(19)11-6-13(16-18(11)12)17-4-5-20-8-10(17)3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,15,19)/t10-,12+/m1/s1

InChIKey:

CYPSSQPWVAKPSS-PWSUYJOCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH]1CNC(=O)c2cc(nn12)N3CCOC[CH]3C
OpenEye OEToolkits 2.0.7	C[C@@H]1COCCN1c2cc3n(n2)[C@@H](CNC3=O)C(C)C
CACTVS 3.385	CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCOC[C@H]3C
ACDLabs 12.01	CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
OpenEye OEToolkits 2.0.7	CC1COCCN1c2cc3n(n2)C(CNC3=O)C(C)C

Name:

(7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one

ChEMBL:

CHEMBL5193287

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).