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SummaryGeometryRelated PDB entries

ZIS

Summary
Name:[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
Formula:C24 H27 F4 N5 O4
Formal charge:0
Formula weight:525.496 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-[(5R)-4,5,6,7-tetrahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
OpenEye OEToolkits2.0.7[2-fluoranyl-4-[2,2,2-tris(fluoranyl)ethoxy]phenyl]methyl 2-[[(5~{R})-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)COc1ccc(COC(=O)N2CCC3(CC2)CN(C3)C(=O)C2CCc3[NH]nnc3C2)c(F)c1
InChIInChI1.06InChI=1S/C24H27F4N5O4/c25-18-10-17(37-14-24(26,27)28)3-1-16(18)11-36-22(35)32-7-5-23(6-8-32)12-33(13-23)21(34)15-2-4-19-20(9-15)30-31-29-19/h1,3,10,15H,2,4-9,11-14H2,(H,29,30,31)/t15-/m1/s1
InChIKeyInChI1.06HFJGRHYPTCNSKW-OAHLLOKOSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCc5[nH]nnc5C4
SMILESCACTVS3.385Fc1cc(OCC(F)(F)F)ccc1COC(=O)N2CCC3(CC2)CN(C3)C(=O)[CH]4CCc5[nH]nnc5C4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)[C@@H]4CCc5c(nn[nH]5)C4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1OCC(F)(F)F)F)COC(=O)N2CCC3(CC2)CN(C3)C(=O)C4CCc5c(nn[nH]5)C4

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PDB entries from 2026-03-18

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