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BioLiP

PDB CCD ID: 21E
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N5 O
InChI: InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
InChIKey: YKVANMRHVMVLJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)n1c(c(c(n1)c2ccc3ccccc3n2)C(=O)N)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3ccccc3n2)c(C(N)=O)c1N
ACDLabs 12.01O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
Name:5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL3109007
ZINC: ZINC000095920977
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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