SEQ2FUN

BioLiP

PDB CCD ID: FFY
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl F N5
InChI: InChI=1S/C24H25ClFN5/c1-14(15-5-6-15)28-23-19-4-2-3-18(16-9-11-27-12-10-16)22(19)30-24(31-23)29-17-7-8-21(26)20(25)13-17/h2-4,7-9,13-15,27H,5-6,10-12H2,1H3,(H2,28,29,30,31)/t14-/m1/s1
InChIKey: YQFXBUIYNRLMAO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(c3c(nc1Nc2ccc(c(c2)Cl)F)c(ccc3)C4=CCNCC4)NC(C5CC5)C
OpenEye OEToolkits 2.0.6CC(C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5
CACTVS 3.385C[C@@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
OpenEye OEToolkits 2.0.6C[C@H](C1CC1)Nc2c3cccc(c3nc(n2)Nc4ccc(c(c4)Cl)F)C5=CCNCC5
CACTVS 3.385C[CH](Nc1nc(Nc2ccc(F)c(Cl)c2)nc3c(cccc13)C4=CCNCC4)C5CC5
Name:N~2~-(3-chloro-4-fluorophenyl)-N~4~-[(1R)-1-cyclopropylethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)quinazoline-2,4-diamine
ChEMBL: CHEMBL4243567
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).