Chemical Components in the PDB

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1K9 : Summary

Code

1K9

One-letter code

X

Molecule name

1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 1-[5-(cyclopropylsulfamoyl)-2-thiophen-3-yl-phenyl]-3-[3-(trifluoromethyl)phenyl]urea

Formula

C21 H18 F3 N3 O3 S2

Formal charge

0

Molecular weight

481.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.370 FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F
Canonical SMILES CACTVS 3.370 FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2c3cscc3)[S](=O)(=O)NC4CC4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)Nc2cc(ccc2c3ccsc3)S(=O)(=O)NC4CC4)C(F)(F)F

IUPAC InChI

InChI=1S/C21H18F3N3O3S2/c22-21(23,24)14-2-1-3-16(10-14)25-20(28)26-19-11-17(32(29,30)27-15-4-5-15)6-7-18(19)13-8-9-31-12-13/h1-3,6-12,15,27H,4-5H2,(H2,25,26,28)

IUPAC InChI key

CCAWRGNYALGPQH-UHFFFAOYSA-N
1K9

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-04

Last modified at

2013-04-05

Status

Released

Obsoleted

Not Assigned