Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

Q6X : Summary

Code

Q6X

One-letter code

X

Molecule name

N-(4-fluorobenzoyl)-N-methylglycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-fluorobenzoyl)-N-methylglycine
OpenEye OEToolkits 2.0.7 2-[(4-fluorophenyl)carbonyl-methyl-amino]ethanoic acid

Formula

C10 H10 F N O3

Formal charge

0

Molecular weight

211.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1ccc(F)cc1)N(C)CC(=O)O
SMILES CACTVS 3.385 CN(CC(O)=O)C(=O)c1ccc(F)cc1
SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)O)C(=O)c1ccc(cc1)F
Canonical SMILES CACTVS 3.385 CN(CC(O)=O)C(=O)c1ccc(F)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CC(=O)O)C(=O)c1ccc(cc1)F

IUPAC InChI

InChI=1S/C10H10FNO3/c1-12(6-9(13)14)10(15)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,13,14)

IUPAC InChI key

YSKWGOCVDOEFKF-UHFFFAOYSA-N
Q6X

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-01

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned