Chemical Components in the PDB

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3NA : Summary

Code

3NA

One-letter code

X

Molecule name

{3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H-INDOL-1-YL}ACETIC ACID

Systematic names

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

Formula

C18 H11 F3 N2 O2 S

Formal charge

0

Molecular weight

376.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cn2c1ccccc1c(c2)Cc3nc4c(F)c(F)cc(F)c4s3
SMILES CACTVS 3.341 OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F
Canonical SMILES CACTVS 3.341 OC(=O)Cn1cc(Cc2sc3c(F)cc(F)c(F)c3n2)c4ccccc14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(cn2CC(=O)O)Cc3nc4c(c(cc(c4s3)F)F)F

IUPAC InChI

InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)

IUPAC InChI key

KYHVTMFADJNSGS-UHFFFAOYSA-N
3NA

wwPDB Information

Atom count

37 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-17

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned