SEQ2FUN

BioLiP

PDB CCD ID: 0NK
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O3
InChI: InChI=1S/C16H23N3O3/c1-6-10(7-2)19-16-11-8-12(20-3)14(21-4)15(22-5)13(11)17-9-18-16/h8-10H,6-7H2,1-5H3,(H,17,18,19)
InChIKey: TVJPHOZGPOLRKC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1c(cc(OC)c(OC)c1OC)c(nc2)NC(CC)CC
OpenEye OEToolkits 1.7.6CCC(CC)Nc1c2cc(c(c(c2ncn1)OC)OC)OC
CACTVS 3.370CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12
Name:6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine
ChEMBL: CHEMBL3601554
ZINC: ZINC000098207838

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).