BioLiP

PDB

BioLiP

PDB CCD ID:

889

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 10.04	O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3CCN(C)CC3
OpenEye OEToolkits 1.6.1	CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
CACTVS 3.352	CC(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, 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).