68G

13'2-hydroxyl-Chlorophyll a

Created:	2016-02-17
Last modified:	2019-05-22

Find Related PDB Entry
1 entries where 68G is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	138
Chiral Atom Count	4
Bond Count	146
Aromatic Bond Count	5

2D diagram of 68G

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	13'2-hydroxyl-Chlorophyll a
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₅₅ H₇₂ Mg N₄ O₆
Molecular Weight	909.488
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CCC2=C(C)C1=CC9=N8[Mg]56N1C2=C3C(C(=O)OC)(O)C(=O)C4=C(C)C(N5=C34)=Cc7n6c(c(c7CC)C)C=C8C(=C9C)CC
SMILES	CACTVS	3.385	CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C5=C6C7=NC(=Cc4c(CC)c3C)C(=C7C(=O)[C]6(O)C(=O)OC)C)C
SMILES	OpenEye OEToolkits	2.0.4	CCc1c(c2n3c1C=C4C(=C5C6=[N]4[Mg]37[N]8=C(C=C9N7C(=C6C(C5=O)(C(=O)OC)O)C(=C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C(C8=C2)CC)C)C)C
Canonical SMILES	CACTVS	3.385	CCC1=C(C)C2=NC1=Cc3n4[Mg][N@@]5C(=C2)C(=C(CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5=C6C7=NC(=Cc4c(CC)c3C)C(=C7C(=O)[C@]6(O)C(=O)OC)C)C
Canonical SMILES	OpenEye OEToolkits	2.0.4	CCc1c(c2n3c1C=C4C(=C5C6=[N]4[Mg]37[N]8=C(C=C9N7C(=C6[C@](C5=O)(C(=O)OC)O)C(=C9C)CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C(C8=C2)CC)C)C)C
InChI	InChI	1.03	InChI=1S/C55H73N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h26,28-33,63H,13-25,27H2,1-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,51-50+;/t32-,33-,55+;/m1./s1
InChIKey	InChI	1.03	OEXIMXLSKZYECT-SUXMITRLSA-M

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.