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- ChemComp-29P: 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 29P
NameName: 3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Synonyms: Dipyrromethanone

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Chemical information

Composition
Formula: C20H24N2O9 / Number of atoms: 55 / Formula weight: 436.413 / Formal charge: 0
Others

4mlv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MLV
History
Create componentSep 12, 2013
Modify atom idDec 28, 2013
Initial releaseApr 2, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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(nc(c1CC(=O)O)C)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O
CACTVS 3.385Cc1[nH]c(C[CH]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(C[C@@H]2NC(=O)C(=C2CC(O)=O)CCC(O)=O)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c([nH]1)C[C@H]2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H24N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h15,21H,2-8H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1

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InChIKey

InChI 1.03DHEOBTWDCMSDOQ-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
OpenEye OEToolkits 1.7.63-[4-(2-hydroxy-2-oxoethyl)-2-[[(2S)-3-(2-hydroxy-2-oxoethyl)-4-(3-hydroxy-3-oxopropyl)-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 2 items

PDB-4mlq:
Crystal structure of Bacillus megaterium porphobilinogen deaminase

PDB-4mlv:
Crystal Structure of Bacillus megaterium porphobilinogen deaminase

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