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SummaryGeometryRelated PDB entries

YNY

Summary
Name:methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
Formula:C30 H28 N8 O7
Formal charge:0
Formula weight:612.593 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
OpenEye OEToolkits2.0.7methyl (8~{R})-8-[(6-azanylpurin-3-yl)methyl]-4-oxidanyl-6-[(5,6,7-trimethoxy-1~{H}-indol-2-yl)carbonyl]-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indole-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C=NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)C(=O)OC
InChIInChI1.03InChI=1S/C30H28N8O7/c1-42-20-6-13-5-16(35-22(13)26(44-3)25(20)43-2)29(40)38-10-14(9-37-12-34-27(31)24-28(37)33-11-32-24)21-15-7-17(30(41)45-4)36-23(15)19(39)8-18(21)38/h5-8,11-12,14,35-36,39H,9-10,31H2,1-4H3/t14-/m1/s1
InChIKeyInChI1.03AZHBDEJKEVQJNC-CQSZACIVSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC
SMILESCACTVS3.385COC(=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC
SMILES_CANONICALOpenEye OEToolkits2.0.7COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)N
SMILESOpenEye OEToolkits2.0.7COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)N

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PDB entries from 2024-09-11

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