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- ChemComp-H01: PROTOPORPHYRIN IX 2,4-DISULFONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: H01
NameName: protoporphyrin ix 2,4-disulfonic acid
Synonyms: 3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID

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Chemical information

Composition
Formula: C30H32N4O10S2 / Number of atoms: 78 / Formula weight: 672.726 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: H01 / Ideal coordinates details: Corina V3.40
History
Create componentJun 11, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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=S(=O)(O)C5=C(C=2NC5=Cc1c(c(c(n1)C=C4NC(=Cc3c(c(c(C=2)n3)S(=O)(=O)O)C)C(=C4CCC(=O)O)C)CCC(=O)O)C)C
CACTVS 3.341CC1=C(CCC(O)=O)C2=Cc3[nH]c(C=C4NC(=Cc5[nH]c(C=C1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2[nH]c(c1CCC(=O)O)C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)S(=O)(=O)O)C)S(=O)(=O)O)C)N3)C)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341CC/1=C(CCC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c\2[nH]c(c1CCC(=O)O)\C=C/3\C(=C(/C(=C/c4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)S(=O)(=O)O)C)S(=O)(=O)O)C)/N3)C)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C30H32N4O10S2/c1-13-17(5-7-27(35)36)23-12-24-18(6-8-28(37)38)14(2)20(32-24)10-25-30(46(42,43)44)16(4)22(34-25)11-26-29(45(39,40)41)15(3)21(33-26)9-19(13)31-23/h9-12,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b19-9-,20-10-,21-9-,22-11-,23-12-,24-12-,25-10-,26-11-

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InChIKey

InChI 1.03VFNOXNYLBHFZNR-IZAUZZAISA-N

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PDB entries

Showing all 2 items

PDB-2q2n:
Crystal structure of Bacillus subtilis ferrochelatase in complex with deuteroporphyrin IX 2,4-disulfonic acid dihydrochloride

PDB-2q2o:
Crystal structure of H183C Bacillus subtilis ferrochelatase in complex with deuteroporphyrin IX 2,4-disulfonic acid dihydrochloride

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