MNR

PROTOPORPHYRIN IX CONTAINING MN

Created:	2006-01-18
Last modified:	2011-06-07

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12 entries where MNR is found as a standalone ligand1 entries where MNR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	5
Atom Count	75
Chiral Atom Count	1
Bond Count	82
Aromatic Bond Count	22

2D diagram of MNR

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Chemical Component Summary
Name	PROTOPORPHYRIN IX CONTAINING MN
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₄ H₃₂ Mn N₄ O₄
Molecular Weight	615.58
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
SMILES	CACTVS	3.370	CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
SMILES	OpenEye OEToolkits	1.7.2	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
Canonical SMILES	CACTVS	3.370	CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
InChI	InChI	1.03	InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey	InChI	1.03	UAPHVASSHGRKEN-RGGAHWMASA-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.