SEQ2FUN

BioLiP

PDB CCD ID: A1BLC
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N5 O3
InChI: InChI=1S/C20H23N5O3/c1-2-28-15-4-3-12-9-13(11-23-16(12)10-15)18-17(20(22)26)19(21)25(24-18)14-5-7-27-8-6-14/h3-4,9-11,14H,2,5-8,21H2,1H3,(H2,22,26)
InChIKey: VTPYDZCVVYWSRL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52NC(=O)c1c(nn(C2CCOCC2)c1N)c1cc2ccc(OCC)cc2nc1
OpenEye OEToolkits 3.1.0.0CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C4CCOCC4)N)C(=O)N
CACTVS 3.385CCOc1ccc2cc(cnc2c1)c3nn(C4CCOCC4)c(N)c3C(N)=O
Name:(3P)-5-amino-3-(7-ethoxyquinolin-3-yl)-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL3770885
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).