Chemical Components in the PDB

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PBG : Summary

Code

PBG

One-letter code

X

Molecule name

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

Synonyms

2-AMINOMETHYLPYRROL-3-ACETIC ACID 4-PROPIONIC ACID
PORPHOBILINOGEN
5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROLE-3-PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
OpenEye OEToolkits 1.5.0 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

Formula

C10 H14 N2 O4

Formal charge

0

Molecular weight

226.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCc1c(c(nc1)CN)CC(=O)O
SMILES CACTVS 3.341 NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.341 NCc1[nH]cc(CCC(O)=O)c1CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c(c([nH]1)CN)CC(=O)O)CCC(=O)O

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
PBG

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned