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BioLiP

PDB CCD ID: 1SK
Number of entries in BioLiP: 2
Chemical formula: C21 H19 Cl F3 N5 O
InChI: InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
InChIKey: HXAUJHZZPCBFPN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2c(N[CH](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
CACTVS 3.385NC(=O)c1cccc2c(N[C@H](CN3CCC3)c4ccc(Cl)c(c4)C(F)(F)F)ncnc12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2N[C@H](CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)C(=O)N)ncnc2NC(CN3CCC3)c4ccc(c(c4)C(F)(F)F)Cl
ACDLabs 12.01FC(F)(F)c1cc(ccc1Cl)C(Nc1ncnc2c1cccc2C(N)=O)CN1CCC1
Name:4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide
ChEMBL: CHEMBL4871106
DrugBank: DB15431
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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