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SummaryGeometryRelated PDB entries

59E

Summary
Name:methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
Formula:C23 H21 N5 O3
Formal charge:0
Formula weight:415.445 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl [(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
OpenEye OEToolkits1.9.2methyl 2-[(4S)-6-(1H-indol-4-yl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COC(CC3c1n(c(nn1)C)c2ccc(OC)cc2C(=N3)c4cccc5c4ccn5)=O
InChIInChI1.03InChI=1S/C23H21N5O3/c1-13-26-27-23-19(12-21(29)31-3)25-22(16-5-4-6-18-15(16)9-10-24-18)17-11-14(30-2)7-8-20(17)28(13)23/h4-11,19,24H,12H2,1-3H3/t19-/m0/s1
InChIKeyInChI1.03RARZHTSXOQRRPR-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385COC(=O)C[C@@H]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILESCACTVS3.385COC(=O)C[CH]1N=C(c2cccc3[nH]ccc23)c4cc(OC)ccc4n5c(C)nnc15
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)OC)c4cccc5c4cc[nH]5)OC
SMILESOpenEye OEToolkits1.9.2Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)OC)c4cccc5c4cc[nH]5)OC

221716

PDB entries from 2024-06-26

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