SEQ2FUN

BioLiP

PDB CCD ID: E1J
Number of entries in BioLiP: 4
Chemical formula: C21 H30 N6 O3
InChI: InChI=1S/C21H30N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h3,13-14H,1,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
InChIKey: WNUZMICKSFVTAC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2c(NCCCNC(=O)C=C)nc(nc2cc1OCCN)N3CCCC3
ACDLabs 12.01c21c(cc(c(c1)OCCN)OC)c(NCCCNC([C@H]=C)=O)nc(n2)N3CCCC3
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C=C)N3CCCC3
Name:N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide
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).