SEQ2FUN

BioLiP

PDB CCD ID: A1IHC
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl F N4 O3
InChI: InChI=1S/C22H22ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h4-5,8-10,12,14H,3,6-7,11H2,1-2H3,(H,25,26,27)/t14-/m0/s1
InChIKey: GBUJQSIKHBSPDW-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CC[C@@H](C1)Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4)Cl)F
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4)Cl)F
CACTVS 3.385CCC(=O)N1CC[CH](C1)Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC
Name:1-[(3~{S})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]propan-1-one
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).