MD9

Magnesium deuteroporphyrin IX

Created:	2015-01-29
Last modified:	2015-05-20

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1 entries where MD9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	1
Bond Count	74
Aromatic Bond Count	5

2D diagram of MD9

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Chemical Component Summary
Name	Magnesium deuteroporphyrin IX
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₀ H₂₈ Mg N₄ O₄
Molecular Weight	532.873
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O
SMILES	CACTVS	3.385	CC1=CC2=Cc3n4[Mg][N]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O
Canonical SMILES	CACTVS	3.385	CC1=CC2=Cc3n4[Mg][N@@]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;
InChIKey	InChI	1.03	WOJNEAWSXKLRSI-RWRCOHKGSA-L

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.