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SummaryGeometryRelated PDB entries

9M1

Summary
Name:ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
Formula:C24 H24 F2 N2 O3
Formal charge:0
Formula weight:426.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01ethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
OpenEye OEToolkits2.0.6ethyl (5~{S})-3-[3,4-bis(fluoranyl)phenyl]carbonyl-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C(C)(C3)C)C(c4ccc(c(F)c4)F)=O
InChIInChI1.03InChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyInChI1.03CTKZFOFWQDITSZ-INIZCTEOSA-N
SMILES_CANONICALCACTVS3.385CCOC(=O)[C@H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILESCACTVS3.385CCOC(=O)[CH]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6CCOC(=O)[C@H]1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
SMILESOpenEye OEToolkits2.0.6CCOC(=O)C1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F

218853

PDB entries from 2024-04-24

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