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SummaryGeometryRelated PDB entries

XZG

Summary
Name:(5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
Formula:C31 H34 N6 O5
Formal charge:0
Formula weight:570.639 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5R)-1-ethyl-5-(4-methylphenyl)-7-({1-[(4-nitrophenyl)methyl]piperidin-4-yl}methyl)-5,7,8,9-tetrahydro-1H-pyrrolo[3',4':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione
OpenEye OEToolkits2.0.7(8~{R})-13-ethyl-8-(4-methylphenyl)-5-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,5,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),3(7)-diene-6,10,12-trione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1CN(CCC1CN5CC4=C(C(c2ccc(cc2)C)C3=C(N(CC)C(NC3=O)=O)N4)C5=O)Cc6ccc([N+](=O)[O-])cc6
InChIInChI1.03InChI=1S/C31H34N6O5/c1-3-36-28-27(29(38)33-31(36)40)25(22-8-4-19(2)5-9-22)26-24(32-28)18-35(30(26)39)17-21-12-14-34(15-13-21)16-20-6-10-23(11-7-20)37(41)42/h4-11,21,25,32H,3,12-18H2,1-2H3,(H,33,38,40)/t25-/m1/s1
InChIKeyInChI1.03NSZRAHFWJGEQDI-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385CCN1C(=O)NC(=O)C2=C1NC3=C([C@H]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3
SMILESCACTVS3.385CCN1C(=O)NC(=O)C2=C1NC3=C([CH]2c4ccc(C)cc4)C(=O)N(CC5CCN(CC5)Cc6ccc(cc6)[N+]([O-])=O)C3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCN1C2=C([C@@H](C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O
SMILESOpenEye OEToolkits2.0.7CCN1C2=C(C(C3=C(N2)CN(C3=O)CC4CCN(CC4)Cc5ccc(cc5)[N+](=O)[O-])c6ccc(cc6)C)C(=O)NC1=O

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PDB entries from 2024-07-10

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