CHL

CHLOROPHYLL B

Created:	1999-07-08
Last modified:	2019-04-16

Find Related PDB Entry
96 entries where CHL is found as a standalone ligand7 entries where CHL is covalently linked to polymer or other heterogen groups

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	2
Atom Count	136
Chiral Atom Count	8
Bond Count	144
Aromatic Bond Count	5

2D diagram of CHL

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	CHLOROPHYLL B
Formula	C₅₅ H₇₀ Mg N₄ O₆
Molecular Weight	907.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C=O
Canonical SMILES	CACTVS	3.385	CCC1=C(C=O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C=O
InChI	InChI	1.03	InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b34-25+;/t32-,33-,36?,40?,51-;/m1./s1
InChIKey	InChI	1.03	MWVCRINOIIOUAU-UYSPMESUSA-M

Drug Info: DrugBank

DrugBank ID	DB04506
Name	Chlorophyll B
Groups	experimental
Description	A light, silvery, metallic element. It has the atomic symbol Mg, atomic number 12, and atomic weight 24.31. Its salts are essential in nutrition, being required for the activity of many enzymes, especially those concerned with oxidative phosphorylation. It is a component of both intra- and extracellular fluids and is excreted in the urine and feces. Deficiency causes irritability of the nervous system with tetany, vasodilation, convulsions, tremors, depression, and psychotic behavior. (From Dorland, 27th ed)
Synonyms	Chlorophyll B
Categories	Heterocyclic Compounds, Fused-Ring
CAS number	519-62-0

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.