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- ChemComp-H02: N-METHYL PROTOPORPHYRIN IX 2,4-DISULFONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: H02
NameName: N-methyl protoporphyrin ix 2,4-disulfonic acid
Synonyms: 3,3'-(7,12-DIETHYL-3,8,13,17,22-PENTAMETHYL-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID

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Chemical information

Composition
Formula: C35H42N4O4 / Number of atoms: 85 / Formula weight: 582.732 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: H02 / Ideal coordinates details: Corina V3.40
History
Create componentJun 15, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(O)CCC5=C(C=2NC5=Cc1c(c(c(n1)C=C4C(=C(C(=Cc3nc(C=2)c(c3CC)C)N4C)C)CC)C)CCC(=O)O)C
CACTVS 3.341CCc1c(C)c2[nH]c1C=C3N(C)C(=Cc4[nH]c(C=C5NC(=C2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC
OpenEye OEToolkits 1.5.0CCc1c(c2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C

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SMILES CANONICAL

CACTVS 3.341CCc1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC
OpenEye OEToolkits 1.5.0CCc1c(c\2[nH]c1C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)C)CCC(=O)O)CCC(=O)O)C)N3C)CC)C)C

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InChI

InChI 1.03InChI=1S/C35H42N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,36-38H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-14-,28-16-,29-15-,30-15-,31-17-,32-17-,33-16-

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InChIKey

InChI 1.03VIEXPEPYGOTUBM-UQOLDQHFSA-N

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PDB entries

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PDB-2q3j:
Crystal structure of the His183Ala variant of Bacillus subtilis ferrochelatase in complex with N-Methyl Mesoporphyrin

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