SEQ2FUN

BioLiP

PDB CCD ID: 2QT
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N5 O
InChI: InChI=1S/C20H20FN5O/c21-15-7-14(13-3-4-18-17(9-13)20(22)24-12-23-18)8-16(10-15)25-19(27)11-26-5-1-2-6-26/h3-4,7-10,12H,1-2,5-6,11H2,(H,25,27)(H2,22,23,24)
InChIKey: GDCGMGVDMXRLGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cc(c3)F)NC(=O)CN4CCCC4)c(ncn2)N
ACDLabs 12.01O=C(Nc3cc(c2cc1c(ncnc1cc2)N)cc(F)c3)CN4CCCC4
CACTVS 3.385Nc1ncnc2ccc(cc12)c3cc(F)cc(NC(=O)CN4CCCC4)c3
Name:N-[3-(4-aminoquinazolin-6-yl)-5-fluorophenyl]-2-(pyrrolidin-1-yl)acetamide
ChEMBL: CHEMBL3262592
ZINC: ZINC000098208241
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).