Chemical Components in the PDB

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AVE : Summary

Code

AVE

One-letter code

X

Molecule name

4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid

Synonyms

4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid
OpenEye OEToolkits 1.5.0 4-[(2-chloro-4,5-difluoro-phenyl)carbonylcarbamoylamino]-3-(trifluoromethoxy)benzoic acid

Formula

C16 H8 Cl F5 N2 O5

Formal charge

0

Molecular weight

438.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(F)c(F)cc1Cl)NC(=O)Nc2ccc(C(=O)O)cc2OC(F)(F)F
SMILES CACTVS 3.341 OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(NC(=O)NC(=O)c2cc(F)c(F)cc2Cl)c(OC(F)(F)F)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)c2cc(c(cc2Cl)F)F

IUPAC InChI

InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

IUPAC InChI key

NWQGDIBCFLDHDO-UHFFFAOYSA-N
AVE

wwPDB Information

Atom count

37 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned