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BioLiP

PDB CCD ID: ZO0
Number of entries in BioLiP: 2
Chemical formula: C15 H17 F3 N4
InChI: InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3
InChIKey: VCBLSOZPKMFKJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3
OpenEye OEToolkits 1.9.2CN1CCCN(CC1)c2c3ccccc3nc(n2)C(F)(F)F
Name:4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE
ZINC: ZINC000024002916
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)(download the PDF file).
  • 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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