Chemical Components in the PDB

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4BA : Summary

Code

4BA

One-letter code

X

Molecule name

4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[(2-carboxyethyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.5.0 4-[(2-carboxyethylamino)methyl]benzoic acid

Formula

C11 H13 N O4

Formal charge

0

Molecular weight

223.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CNCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCNCc1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNCCC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCNCc1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CNCCC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H13NO4/c13-10(14)5-6-12-7-8-1-3-9(4-2-8)11(15)16/h1-4,12H,5-7H2,(H,13,14)(H,15,16)

IUPAC InChI key

DRKHULAQAPAOAI-UHFFFAOYSA-N
4BA

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned