Chemical Components in the PDB

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ID5 : Summary

Code

ID5

One-letter code

X

Molecule name

[5-FLUORO-2-({[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]AMINO}CARBONYL)PHENOXY]ACETIC ACID

Synonyms

IDD552

Systematic names

ProgramVersionName
ACDLabs 10.04 (5-fluoro-2-{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl}phenoxy)acetic acid
OpenEye OEToolkits 1.5.0 2-[5-fluoro-2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methylcarbamoyl]phenoxy]ethanoic acid

Formula

C17 H10 F4 N2 O4 S

Formal charge

0

Molecular weight

414.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(OCC(=O)O)c1)C(=O)NCc2nc3c(F)c(F)cc(F)c3s2
SMILES CACTVS 3.341 OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2nc3c(c(cc(c3s2)F)F)F
Canonical SMILES CACTVS 3.341 OC(=O)COc1cc(F)ccc1C(=O)NCc2sc3c(F)cc(F)c(F)c3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)OCC(=O)O)C(=O)NCc2nc3c(c(cc(c3s2)F)F)F

IUPAC InChI

InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)

IUPAC InChI key

ZCAGEXZTORJQDZ-UHFFFAOYSA-N
ID5

wwPDB Information

Atom count

38 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-05-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned