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BioLiP

PDB CCD ID: UW4
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N5 O2
InChI: InChI=1S/C21H25N5O2/c1-21(2,3)26-19(22)17(20(23)27)18(25-26)13-7-9-15-12(11-13)8-10-16(24-15)28-14-5-4-6-14/h7-11,14H,4-6,22H2,1-3H3,(H2,23,27)
InChIKey: BTTULLMSRICKGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1c(n(C(C)(C)C)nc1c3ccc2nc(ccc2c3)OC4CCC4)N)N
CACTVS 3.385CC(C)(C)n1nc(c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
OpenEye OEToolkits 1.9.2CC(C)(C)n1c(c(c(n1)c2ccc3c(c2)ccc(n3)OC4CCC4)C(=O)N)N
Name:5-amino-1-tert-butyl-3-[2-(cyclobutyloxy)quinolin-6-yl]-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL3769990
ZINC: ZINC000221703526
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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