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BioLiP

PDB CCD ID: S3Z
Number of entries in BioLiP: 2
Chemical formula: C20 H21 F3 N4 O2
InChI: InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
InChIKey: UCSYKUAZQWUWGJ-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F)OC)OC
CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
CACTVS 3.385COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
OpenEye OEToolkits 2.0.7Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F)OC)OC
Name:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
ChEMBL: CHEMBL5088924
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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