GB0

Bacteriochlorophyll g'

Created:	2017-08-11
Last modified:	2020-05-27

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1 entries where GB0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	118
Chiral Atom Count	2
Bond Count	126
Aromatic Bond Count	5

2D diagram of GB0

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Chemical Component Summary
Name	Bacteriochlorophyll g'
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₅₀ H₅₈ Mg N₄ O₅
Molecular Weight	819.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(\C=C(/C)CC\C=C(\CC\C=C(/C)C)C)OC(CCC=4C5=C2C1=N7C(C(=C1C(C2C(=O)OC)=O)C)=Cc9c(c(c8C=C3N6=C(C(=C3CC)C)C=C(C=4C)N5[Mg]67n89)C)CC)=O
SMILES	CACTVS	3.385	CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=C2)C(=C(CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C5=C6[CH](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c2n3c1C=C4C(=C5C(=O)C(C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)OC)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)CC\C=C(C)\CCC=C(C)C)C5=C6[C@H](C(=O)OC)C(=O)C7=C(C)C(=Cc4c(CC)c3C)N=C67)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCc1c(c2n3c1C=C4C(=C5C(=O)[C@H](C6=C7C(=C(C8=CC9=[N]([Mg]3(N87)[N]4=C65)C(=C2)C(=C9C)CC)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)OC)C)C
InChI	InChI	1.03	InChI=1S/C50H59N4O5.Mg/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)59-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)47(53-39)45-46(50(57)58-11)49(56)44-33(10)40(54-48(44)45)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37;/h16,18,22,24-26,46H,12-15,17,19-21,23H2,1-11H3,(H-,51,52,53,54,56);/q-1;+2/p-1/b28-18+,29-22+,37-24-,38-25-,39-24-,40-26-,41-25-,42-26-,47-45-;/t46-;/m0./s1
InChIKey	InChI	1.03	LRFAKGNZCOQNAG-QUMYBLOASA-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.