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- ChemComp-CP3: COPROPORPHYRINOGEN III -

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Basic information

EntryDatabase: PDB chemical components / ID: CP3
NameName: coproporphyrinogen iii

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Chemical information

Composition
Formula: C36H44N4O8 / Number of atoms: 92 / Formula weight: 660.757 / Formal charge: 0
Others

1r3t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CP3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1R3T
History
Create componentOct 29, 2003
Modify descriptorJun 4, 2011
Modify nameMar 4, 2014
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=C(O)CCc1c(c5nc1Cc2c(c(c(n2)Cc3nc(c(c3CCC(=O)O)C)Cc4nc(c(c4C)CCC(=O)O)C5)CCC(=O)O)C)C
CACTVS 3.370Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
OpenEye OEToolkits 1.7.6Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C

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SMILES CANONICAL

CACTVS 3.370Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
OpenEye OEToolkits 1.7.6Cc1c2[nH]c(c1CCC(=O)O)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c([nH]5)C2)C)CCC(=O)O)CCC(=O)O)C)CCC(=O)O)C

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InChI

InChI 1.03InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

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InChIKey

InChI 1.03NIUVHXTXUXOFEB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid
OpenEye OEToolkits 1.7.63-[8,12,17-tris(3-hydroxy-3-oxopropyl)-3,7,13,18-tetramethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

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PDB entries

Showing all 4 items

PDB-1r3t:
Uroporphyrinogen Decarboxylase single mutant D86G in complex with coproporphyrinogen-III

PDB-1r3w:
Uroporphyrinogen Decarboxylase Y164F mutant in complex with coproporphyrinogen-III

PDB-1r3y:
Uroporphyrinogen Decarboxylase in complex with coproporphyrinogen-III

PDB-2q71:
Uroporphyrinogen Decarboxylase G168R single mutant enzyme in complex with coproporphyrinogen-III

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