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SummaryGeometryRelated PDB entries

YOC

Summary
Name:[2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
Formula:C23 H25 F4 N5 O3
Formal charge:0
Formula weight:495.47 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[2-fluoro-4-(trifluoromethyl)phenyl]methyl 2-[(5S)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
OpenEye OEToolkits2.0.7[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl 2-[[(5~{S})-4,5,6,7-tetrahydro-1~{H}-benzotriazol-5-yl]carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
InChIInChI1.06InChI=1S/C23H25F4N5O3/c24-17-10-16(23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14H,2,4-9,11-13H2,(H,28,29,30)
InChIKeyInChI1.06ZVAPUQBYQNLXGP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5[nH]nnc5C4)C(F)(F)F
SMILESCACTVS3.385Fc1cc(ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@H]4CCc5c(nn[nH]5)C4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn[nH]5)C4

250835

PDB entries from 2026-03-18

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