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DPM : Summary
Code
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DPM
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One-letter code
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X
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Molecule name
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3-[5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
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Synonyms
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DIPYRROMETHANE COFACTOR
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Systematic names
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Formula
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C20 H24 N2 O8
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Formal charge
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0
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Molecular weight
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420.413 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)Cc1c(ncc1CCC(=O)O)Cc2c(c(c(n2)C)CC(=O)O)CCC(=O)O |
SMILES
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CACTVS |
3.385 |
Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c([nH]1)Cc2c(c(c[nH]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c([nH]1)Cc2c(c(c[nH]2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O |
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IUPAC InChI | InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30) |
IUPAC InChI key | LCAXMKQKEYTFDM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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54 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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