Chemical Components in the PDB

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J1K : Summary

Code

J1K

One-letter code

X

Molecule name

4-(2-hydroxyethylcarbamoyl)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(2-hydroxyethylcarbamoyl)benzoic acid

Formula

C10 H11 N O4

Formal charge

0

Molecular weight

209.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCNC(=O)c1ccc(cc1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)NCCO)C(=O)O
Canonical SMILES CACTVS 3.385 OCCNC(=O)c1ccc(cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)NCCO)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)

IUPAC InChI key

HGTVOBHNUAVYMK-UHFFFAOYSA-N
J1K

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-11

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned