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BioLiP

PDB CCD ID: JGY
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1ccc(n1)C(=O)NCC2CCCO2
CACTVS 3.385Cn1ccc(n1)C(=O)NC[CH]2CCCO2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		Cn1ccc(n1)C(=O)NC[C@@H]2CCCO2
ACDLabs 12.01C(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, 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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