Structural Complex
Chemical ID: 07D
IUPAC Name: Trans-Geranyl BACTERIOCHLOROPHYLL A
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2c3[n]4->[Mg@@+2]56<-[n]7c(cc8cc1c2[n-]->58)CCc7cc1ccc(cc4CC3)[n-]->61
InChI: InChI=1S/C22H17N4O.Mg/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-2,7-10H,3-6,11H2,(H-,25,26,27);/q-3;+4/p-1/b13-7-,15-9-,16-8-;
InChI Key: FEFMRUKBRNMKQJ-YETSGPANSA-M
Physiochemical Descriptor:
Formula: C55 H68 Mg N4 O6
Molecular weight: 905.457
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 29
Heavy Atoms: 66
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(3S,4S,13R,14R,21R,23R,25S)-9-acetyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-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~{R},13~{R},22~{S},23~{S})-17-ethanoyl-12-ethyl-8,13,18,22-tetramethyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]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(CC)C(C)C5=Cc6c(c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9)C(C)=O
InChI InChI 1.06 InChI=1S/C55H69N4O6.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;/h17,19,21,25,27-29,34-35,39-40,51H,13-16,18,20,22-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b31-19+,32-21+,33-25+;/t34-,35+,39-,40+,51-;/m1./s1
InChIKey InChI 1.06 HBYYRBWSVSZZHE-FVVSHTJESA-M
SMILES_CANONICAL CACTVS 3.385 CC[C@@H]1[C@@H](C)C2=Cc3n4[Mg][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CC\C=C(C)\CC/C=C(C)/CCC=C(C)C)C
SMILES CACTVS 3.385 CC[CH]1[CH](C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C(C)=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@@H]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)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)C)C(=O)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC1C(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)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C(=O)C)C
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