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PBG : Summary
Code
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PBG
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One-letter code
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X
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Molecule name
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3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID
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Synonyms
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2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID
PORPHOBILINOGEN
5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROLE-3-PROPANOIC ACID
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Systematic names
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Formula
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C10 H14 N2 O4
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Formal charge
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0
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Molecular weight
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226.229 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CCc1c(c(nc1)CN)CC(=O)O |
SMILES
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CACTVS |
3.341 |
NCc1[nH]cc(CCC(O)=O)c1CC(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
NCc1[nH]cc(CCC(O)=O)c1CC(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | QSHWIQZFGQKFMA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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30 (16 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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2000-07-14
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Last modified at
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2020-06-17
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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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