Structural Complex
Chemical ID: G9R
IUPAC Name: CHLOROPHYLL D ISOMER
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2c3[n]4->[Mg@+2]56<-[n]7c(cc8cc1c2[n-]->58)C=Cc7cc1ccc(cc4CC3)[n-]->61
InChI: InChI=1S/C22H15N4O.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;/h1-4,7-10H,5-6,11H2,(H-,25,26,27);/q-3;+4/p-1/b13-7-,15-9-,16-8-;
InChI Key: PCZZVFJVHCSIEY-YETSGPANSA-M
Physiochemical Descriptor:
Formula: C54 H70 Mg N4 O6
Molecular weight: 895.462
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 31
Heavy Atoms: 65
Systematic name
Program Version Descriptor
ACDLabs 14.52 [(3S,4S,21S,23S,25R)-14-ethyl-9-formyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydrophorbine-23,25-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
OpenEye OEToolkits 3.1.0.0 methyl (5~{S},22~{S},23~{S})-12-ethyl-17-methanoyl-8,13,18,22-tetramethyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoxy]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),12,14,16,18,20,24-decaene-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=O)c(C)c7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C1=C2N3[Mg](n76)(N5=4)N8=9
InChI InChI 1.06 InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50+;/m1./s1
InChIKey InChI 1.06 QXWRYZIMSXOOPY-WXWFEFDWSA-M
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=Cc3n4[Mg][N@]5C(=CC1=N2)C(=C6C(=O)[C@@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[C@@H](C)[C@@H]7CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC1=C(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)CCC[C@H](C)CCCC(C)C)C)C)C=O)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC1=C(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)CCCC(C)CCCC(C)C)C)C)C=O)C
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