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- ChemComp-UP3: 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,... -

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Basic information

EntryDatabase: PDB chemical components / ID: UP3
NameName: 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

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Chemical information

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

3d8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UP3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D8N
History
Create componentMay 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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)CC1=C(c3nc1cc5nc(cc2nc(C(=C2CC(=O)O)CCC(=O)O)cc4c(c(c(c3)n4)CC(=O)O)CCC(=O)O)c(c5CCC(=O)O)CC(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.5.0c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CC(=O)O)CCC(=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 3.341OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.5.0c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CC(=O)O)CCC(=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 1.03InChI=1S/C40H38N4O16/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/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?,26-13-,27-14-,28-15?,29-14-,30-15-,31-16-,32-16-

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InChIKey

InChI 1.03VZVFNUAIRVUCEW-XFMUOGEMSA-N

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SYSTEMATIC NAME

ACDLabs 10.043,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

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PDB entries

Showing all 2 items

PDB-3d8n:
Uroporphyrinogen III Synthase-Uroporphyringen III Complex

PDB-8i57:
Uroporphyrin III (UPIII)-bound CfbA

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