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- ChemComp-UPI: 3-[(1Z,9Z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(... -

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Basic information

EntryDatabase: PDB chemical components / ID: UPI
NameName: 3-[(1Z,9Z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid
Synonyms: uroporphyrin I

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Chemical information

Composition
Formula: C40H38N4O16 / Number of atoms: 98 / Formula weight: 830.747 / Formal charge: 0
Others

8i58

Type: non-polymer / PDB classification: HETAIN / Three letter code: UPI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I58
History
Create componentFeb 1, 2023
Initial releaseJan 31, 2024
External linksUniChem / ChemSpider / Brenda / ChEBI / CompTox / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 2.0.7c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 2.0.7c1\c2c(c(c([nH]2)cc3nc(/cc\4/c(c(c([nH]4)cc5n/c1/C(=C5CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O

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InChI

InChI 1.06InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-

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InChIKey

InChI 1.06DAFUFNRZWDWXJP-JRHDEHKPSA-N

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PDB entries

Showing all 1 items

PDB-8i58:
Uroporphyrin I (UPI)-bound CfbA

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