Structural Complex
Chemical ID: A1LZM
IUPAC Name: Trans-Geranyl Bacteriochlorophyll B
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1Cc2cc3ccc4cc5[n]6->[Mg@+2]7(<-[n]2c1cc1cc2c(c(c6CC5)CC2=O)[n-]->71)<-[n-]34
InChI: InChI=1S/C23H17N4O.Mg/c1-12-6-16-8-14-3-2-13(24-14)7-15-4-5-20(25-15)18-11-22(28)19-9-17(27-23(18)19)10-21(12)26-16;/h2-3,7-10H,1,4-6,11H2,(H-,25,27,28);/q-3;+4/p-1/b15-7-,16-8-,21-10-;
InChI Key: SASHQKQXGYFHIN-CSPTUGQESA-M
Physiochemical Descriptor:
Formula: C55 H70 Mg N4 O6
Molecular weight: 907.472
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 30
Heavy Atoms: 66
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(3S,4S,13R,14E,21R,23S,25S)-9-acetyl-14-ethylidene-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7S,10E)-3,7,11,15-tetramethylhexadeca-2,10-dien-1-yl]oxy}propyl)-23,25-didehydro-13,14-dihydrophorbine-23,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
OpenEye OEToolkits 3.1.0.0 methyl (5~{R},12~{E},13~{R},22~{S},23~{S})-17-ethanoyl-12-ethylidene-8,13,18,22-tetramethyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(2~{E},7~{S},10~{E})-3,7,11,15-tetramethylhexadeca-2,10-dienoxy]propyl]-2,25$l^{4},26$l^{4},27-tetraza-1$l^{4}-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-5-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC)C1C(=O)C2=C(C)C3=CC=4C(=C\C)\C(C)C5=Cc6c(c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CC\C=C(/C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9)C(C)=O
InChI InChI 1.06 InChI=1S/C55H71N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,19,25,27-30,32,34-35,40,51H,14-18,20-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,33-25+,39-13+;/t32-,34-,35+,40+,51-;/m1./s1
InChIKey InChI 1.06 CEXNNVAXOSZTBM-JZUNUVQUSA-M
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@@]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCCC(C)C)[C@H](C)\C4=C/C
SMILES CACTVS 3.385 COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC=C(C)CCCC(C)C)[CH](C)C4=CC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C/C=C/1\[C@H](C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CC/C=C(\C)/CCCC(C)C)C)C)C(=O)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC=C1C(C2=Cc3c(c(c4n3[Mg]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCC=C(C)CCCC(C)C)C)C)C(=O)C)C
Feedback Form
Name
Email
Institute
Feedback