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BioLiP

PDB CCD ID: 889
Number of entries in BioLiP: 2
Chemical formula: C19 H31 N5 O2
InChI: InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
InChIKey: HUXYBQXJVXOMKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3CCN(C)CC3
OpenEye OEToolkits 1.6.1CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
CACTVS 3.352CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C3CCN(C)CC3)C2(C)C
Name:N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE
ChEMBL: CHEMBL1230607
DrugBank: DB12686
ZINC: ZINC000052509437
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).
  • 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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