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- ChemComp-UP2: UROPORPHYRINOGEN III -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: UP2
NameName: uroporphyrinogen iii

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Chemical information

Composition
Formula: C40H44N4O16 / Number of atoms: 104 / Formula weight: 836.795 / Formal charge: 0
Others

2ybq

Type: non-polymer / PDB classification: HETAIN / Three letter code: UP2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YBQ
History
Create componentMar 9, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / 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)Cc1c(c5nc1Cc2nc(c(c2CCC(=O)O)CC(=O)O)Cc3c(c(c(n3)Cc4c(c(c(n4)C5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
CACTVS 3.370OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O
OpenEye OEToolkits 1.7.0C1c2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c1[nH]5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O
OpenEye OEToolkits 1.7.0C1c2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c1[nH]5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)

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InChIKey

InChI 1.03HUHWZXWWOFSFKF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
OpenEye OEToolkits 1.7.03-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-2ybq:
The x-ray structure of the SAM-dependent uroporphyrinogen III methyltransferase NirE from Pseudomonas aeruginosa in complex with SAH and uroporphyrinogen III

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