Chemical Components in the PDB

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AVF : Summary

Code

AVF

One-letter code

X

Molecule name

1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

Synonyms

1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[2-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0 1-[2-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-4-fluoro-phenyl]piperidine-4-carboxylic acid

Formula

C20 H17 Cl F3 N3 O4

Formal charge

0

Molecular weight

455.815 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1cc(c(Cl)cc1F)C(=O)NC(=O)Nc2cc(F)ccc2N3CCC(C(=O)O)CC3
SMILES CACTVS 3.341 OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C1CCN(CC1)c2ccc(F)cc2NC(=O)NC(=O)c3cc(F)c(F)cc3Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F)N3CCC(CC3)C(=O)O

IUPAC InChI

InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

IUPAC InChI key

KAJJGOCSAXKXBD-UHFFFAOYSA-N
AVF

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned