Chemical Components in the PDB

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OQT : Summary

Code

OQT

One-letter code

X

Molecule name

2-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-3,5,6-trifluorobenzenesulfonamide

Synonyms

2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(1~{S})-1,4-dihydronaphthalen-1-yl]amino]-3,5,6-tris(fluoranyl)benzenesulfonamide

Formula

C16 H13 F3 N2 O2 S

Formal charge

0

Molecular weight

354.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[CH]2C=CCc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC=CC2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1c(F)c(F)cc(F)c1N[C@H]2C=CCc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC=C[C@@H]2Nc3c(cc(c(c3S(=O)(=O)N)F)F)F

IUPAC InChI

InChI=1S/C16H13F3N2O2S/c17-11-8-12(18)15(16(14(11)19)24(20,22)23)21-13-7-3-5-9-4-1-2-6-10(9)13/h1-4,6-8,13,21H,5H2,(H2,20,22,23)/t13-/m0/s1

IUPAC InChI key

ILONVCLABRPQHC-ZDUSSCGKSA-N
OQT

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-30

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned