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- ChemComp-FWL: 3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propan... -

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Basic information

EntryDatabase: PDB chemical components / ID: FWL
NameName: 3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propanoic acid
Synonyms: 2-iodoporphobilinogen

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Chemical information

Composition
Formula: C10H13IN2O4 / Number of atoms: 30 / Formula weight: 352.126 / Formal charge: 0
Others

7ccy

Type: non-polymer / PDB classification: HETAIN / Three letter code: FWL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CCY
History
Create componentJun 25, 2020
Modify descriptorJun 25, 2020
Modify synonymsMar 1, 2021
Initial releaseMar 17, 2021
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

CACTVS 3.385NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)c1c(c([nH]c1I)CN)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O
OpenEye OEToolkits 2.0.7C(CC(=O)O)c1c(c([nH]c1I)CN)CC(=O)O

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InChI

InChI 1.03InChI=1S/C10H13IN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)

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InChIKey

InChI 1.03SQCPKOTYDSJOKL-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7ccy:
Crystal structure of the 2-iodoporphobilinogen-bound holo form of human hydroxymethylbilane synthase

PDB-7cd0:
Crystal structure of the 2-iodoporphobilinogen-bound ES2 intermediate form of human hydroxymethylbilane synthase

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