Chemical Components in the PDB

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FWL : Summary

Code

FWL

One-letter code

X

Molecule name

3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propanoic acid

Synonyms

2-iodoporphobilinogen

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-2-iodanyl-1~{H}-pyrrol-3-yl]propanoic acid

Formula

C10 H13 I N2 O4

Formal charge

0

Molecular weight

352.126 Da

SMILES

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

IUPAC InChI

InChI=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)

IUPAC InChI key

SQCPKOTYDSJOKL-UHFFFAOYSA-N
FWL

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-06-25

Last modified at

2021-03-12

Status

Released

Obsoleted

Not Assigned