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BioLiP Library

PDB CCD ID: 7IK
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CC(C)[CH]1CNC(=O)c2cc(nn12)N3CCOC[CH]3C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc3n(n2)[C@@H](CNC3=O)C(C)C
CACTVS 3.385CC(C)[C@@H]1CNC(=O)c2cc(nn12)N3CCOC[C@H]3C
ACDLabs 12.01CC(C)C1CNC(=O)c2cc(nn21)N1CCOCC1C
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc3n(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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