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GBF

Summary
Name:Bacteriochlorophyll g
Formula:C50 H58 Mg N4 O5
Formal charge:0
Formula weight:819.324 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[methyl 9,14-diethyl-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[Mg]321N4C5=C9C8=N1C(=Cc7n2c(C=C6N3=C(C=C4C(=C5CCC(=O)OC\C=C(\C)CC\C=C(/C)CC\C=C(/C)C)C)C(=C6CC)C)c(c7CC)C)C(=C8C(=O)C9C(=O)OC)C
InChIInChI1.03InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h16,18,22,24-26,46H,12-15,17,19-21,23H2,1-11H3,(H-,51,52,53,54,56);/q-1;+2/p-1/b28-18+,29-22-,37-24-,38-25-,39-24-,40-26-,41-25-,42-26-,47-45-;/t46-;/m1./s1
InChIKeyInChI1.03LRFAKGNZCOQNAG-QZHKZBCOSA-M
SMILES_CANONICALCACTVS3.385CCC1=C(C)C2=NC1=Cc3n4[Mg][N@]5C(=C2)C(=C(CCC(=O)OC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C5=C6[C@@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
SMILESCACTVS3.385CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CCc1c(c2n3c1C=C4C(=C5C(=O)[C@@H](C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OC/C=C(/C)\CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C
SMILESOpenEye OEToolkits2.0.6CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)C)C

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