Chemical Components in the PDB

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7T9 : Summary

Code

7T9

One-letter code

X

Molecule name

N-[(2S)-5-(6-FLUORO-3-PYRIDINYL)-2,3-DIHYDRO-1H-INDEN-2-YL]-2-PROPANESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
OpenEye OEToolkits 1.6.1 N-[(2S)-5-(6-fluoropyridin-3-yl)-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide

Formula

C17 H19 F N2 O2 S

Formal charge

0

Molecular weight

334.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc3ncc(c1cc2c(cc1)CC(NS(=O)(=O)C(C)C)C2)cc3
SMILES CACTVS 3.352 CC(C)[S](=O)(=O)N[CH]1Cc2ccc(cc2C1)c3ccc(F)nc3
SMILES OpenEye OEToolkits 1.6.1 CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)c3ccc(nc3)F
Canonical SMILES CACTVS 3.352 CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(F)nc3
Canonical SMILES OpenEye OEToolkits 1.6.1 CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)c3ccc(nc3)F

IUPAC InChI

InChI=1S/C17H19FN2O2S/c1-11(2)23(21,22)20-16-8-13-4-3-12(7-15(13)9-16)14-5-6-17(18)19-10-14/h3-7,10-11,16,20H,8-9H2,1-2H3/t16-/m0/s1

IUPAC InChI key

QXQSUBKWSHMXDP-INIZCTEOSA-N
7T9

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned