BioLiP

PDB

BioLiP

PDB CCD ID:

JGY

Number of entries in BioLiP:

Chemical formula:

C10 H15 N3 O2

InChI:

InChI=1S/C10H15N3O2/c1-13-5-4-9(12-13)10(14)11-7-8-3-2-6-15-8/h4-5,8H,2-3,6-7H2,1H3,(H,11,14)/t8-/m0/s1

InChIKey:

WBAZBPMBDLSPCX-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1ccc(n1)C(=O)NCC2CCCO2
CACTVS 3.385	Cn1ccc(n1)C(=O)NC[CH]2CCCO2
CACTVS 3.385 OpenEye OEToolkits 2.0.6	Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2
ACDLabs 12.01	C(C1CCCO1)NC(c2ccn(C)n2)=O

Name:

1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide

ChEMBL:

CHEMBL4975751

ZINC:

ZINC000001001271

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).