Chemical Components in the PDB

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GS0 : Summary

Code

GS0

One-letter code

X

Molecule name

Bacteriochlorophyll A isomer

Systematic names

Not Assigned

Formula

C55 H74 Mg N4 O6

Formal charge

0

Molecular weight

911.504 Da

SMILES

TypeProgramVersionDescriptor
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[CH](C)CCC[CH](C)CCCC(C)C)C
SMILES OpenEye OEToolkits 2.0.7 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)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C
Canonical SMILES 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)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 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)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C

IUPAC InChI

InChI=1S/C55H75N4O6.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;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34?,35?,39?,40?,51+;/m1./s1

IUPAC InChI key

DSJXIQQMORJERS-NDWDOOJPSA-M
GS0

wwPDB Information

Atom count

140 (66 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-07

Last modified at

2020-11-20

Status

Released

Obsoleted

Not Assigned