SEQ2FUN

BioLiP

PDB CCD ID: 0H5
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5 O
InChI: InChI=1S/C13H13N5O/c1-18-6-5-12(17-18)16-13-10-7-9(19-2)3-4-11(10)14-8-15-13/h3-8H,1-2H3,(H,14,15,16,17)
InChIKey: BXVGMIRCZUTGFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc2ncnc(Nc3ccn(C)n3)c2c1
OpenEye OEToolkits 1.7.6Cn1ccc(n1)Nc2c3cc(ccc3ncn2)OC
ACDLabs 12.01n2c(Nc1nn(cc1)C)c3cc(OC)ccc3nc2
Name:6-methoxy-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
ZINC: ZINC000095921435
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).