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BioLiP

PDB CCD ID: VBM
Number of entries in BioLiP: 1
Chemical formula: C23 H16 F3 N7 O2
InChI: InChI=1S/C23H16F3N7O2/c1-13-18(12-28)19(15-8-6-14(11-27)7-9-15)33-21(29-20(31-33)30-22(34)35-2)32(13)17-5-3-4-16(10-17)23(24,25)26/h3-10,19H,1-2H3,(H,30,31,34)/t19-/m1/s1
InChIKey: CBMCUAQNNUOHFF-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N=C1NN2[C@H](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N
OpenEye OEToolkits 1.7.6CC1=C(C(N2C(=NC(=NC(=O)OC)N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N
OpenEye OEToolkits 1.7.6CC1=C([C@H](N2C(=N/C(=N/C(=O)OC)/N2)N1c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C#N
CACTVS 3.385COC(=O)N=C1NN2[CH](c3ccc(cc3)C#N)C(=C(C)N(c4cccc(c4)C(F)(F)F)C2=N1)C#N
Name:METHYL {(7R)-6-CYANO-7-(4-CYANOPHENYL)-5-METHYL-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,7-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-2-YL}CARBAMATE
ZINC: ZINC000168554873
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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