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BioLiP

PDB CCD ID: A1A1D
Number of entries in BioLiP: 4
Chemical formula: C22 H23 F3 N6 O2
InChI: InChI=1S/C22H23F3N6O2/c1-13(9-22(23,24)25)31-12-27-29-20(31)18-5-4-6-19(28-18)30-11-17-14(10-26-2)7-15(33-3)8-16(17)21(30)32/h4-8,12-13,26H,9-11H2,1-3H3/t13-/m0/s1
InChIKey: DVPICGLUATZNJY-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[C@@H](C)CC(F)(F)F
OpenEye OEToolkits 2.0.7CC(CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC
ACDLabs 12.01FC(F)(F)CC(C)n1cnnc1c1cccc(n1)N1Cc2c(cc(cc2CNC)OC)C1=O
OpenEye OEToolkits 2.0.7C[C@@H](CC(F)(F)F)n1cnnc1c2cccc(n2)N3Cc4c(cc(cc4C3=O)OC)CNC
CACTVS 3.385CNCc1cc(OC)cc2C(=O)N(Cc12)c3cccc(n3)c4nncn4[CH](C)CC(F)(F)F
Name:6-methoxy-4-[(methylamino)methyl]-2-(6-{4-[(2S)-4,4,4-trifluorobutan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)-2,3-dihydro-1H-isoindol-1-one
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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