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SummaryGeometryRelated PDB entries

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Summary
Name:7-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide
Formula:C42 H38 N12 O8
Formal charge:0
Formula weight:838.827 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.017-{7-[(1R)-1-{[(4P)-6-amino-3H-purin-3-yl]methyl}-5-hydroxy-8-methyl-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl]-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carbonyl}-4-hydroxy-5-methoxy-1,6-dihydropyrrolo[3,2-e]indole-3(2H)-carboxamide
OpenEye OEToolkits2.0.72-[[2-[[(1~{R})-1-[(6-azanylpurin-3-yl)methyl]-8-methyl-5-oxidanyl-2,6-dihydro-1~{H}-pyrrolo[3,2-e]indol-3-yl]carbonyl]-4-methoxy-5-oxidanyl-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indol-6-yl]carbonyl]-4-methoxy-5-oxidanyl-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indole-6-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC=1N=CN(CC2CN(c3cc(O)c4[NH]cc(C)c4c32)C(=O)c2cc3c([NH]2)c(OC)c(O)c2c3CCN2C(=O)c2[NH]c3c(OC)c(O)c4c(CCN4C(N)=O)c3c2)C2=NC=NC2=1
InChIInChI1.03InChI=1S/C42H38N12O8/c1-16-11-45-30-25(55)10-24-27(26(16)30)17(12-51-15-48-38(43)31-39(51)47-14-46-31)13-54(24)41(59)23-9-20-18-4-6-52(32(18)34(56)36(61-2)28(20)50-23)40(58)22-8-21-19-5-7-53(42(44)60)33(19)35(57)37(62-3)29(21)49-22/h8-11,14-15,17,45,49-50,55-57H,4-7,12-13,43H2,1-3H3,(H2,44,60)/t17-/m1/s1
InChIKeyInChI1.03NZVDCTGEHMJZMN-QGZVFWFLSA-N
SMILES_CANONICALCACTVS3.385COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[C@@H](Cn8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O
SMILESCACTVS3.385COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c6cc([nH]c6c(OC)c(O)c45)C(=O)N7C[CH](Cn8cnc(N)c9ncnc89)c%10c7cc(O)c%11[nH]cc(C)c%10%11)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c[nH]c2c1c3c(cc2O)N(C[C@H]3Cn4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(c7[nH]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[nH]9)OC)O)N(CC2)C(=O)N
SMILESOpenEye OEToolkits2.0.7Cc1c[nH]c2c1c3c(cc2O)N(CC3Cn4cnc(c-5ncnc45)N)C(=O)c6cc7c8c(c(c(c7[nH]6)OC)O)N(CC8)C(=O)c9cc1c2c(c(c(c1[nH]9)OC)O)N(CC2)C(=O)N

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數據於2024-07-10公開中

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