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- ChemComp-PBG: 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PBG
NameName: 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Synonyms: 2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID; PORPHOBILINOGEN;

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Chemical information

Composition
Formula: C10H14N2O4 / Number of atoms: 30 / Formula weight: 226.229 / Formal charge: 0
Others

1e51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PBG / Model coordinates PDB-ID: 1E51
History
Create componentJul 14, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04O=C(O)CCc1c(c(nc1)CN)CC(=O)O
CACTVS 3.341NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.5.0c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 1.5.0c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)

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InChIKey

InChI 1.03QSHWIQZFGQKFMA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
OpenEye OEToolkits 1.5.03-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

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PDB entries

Showing all 4 items

PDB-1e51:
Crystal structure of native human erythrocyte 5-aminolaevulinic acid dehydratase

PDB-1ohl:
YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE PUTATIVE CYCLIC REACTION INTERMEDIATE COMPLEX

PDB-3obk:
Crystal structure of delta-aminolevulinic acid dehydratase (porphobilinogen synthase) from toxoplasma gondii ME49 in complex with the reaction product porphobilinogen

PDB-5mhb:
Product-Complex of E.coli 5-Amino Laevulinic Acid Dehydratase

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