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RT3 : Summary

Code

RT3

One-letter code

X

Molecule name

S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate

Formula

C19 H20 Cl N3 O4 S2

Formal charge

0

Molecular weight

453.963 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.6.1 Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.352 Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

IUPAC InChI key

AWAKIULNKVOBKE-UHFFFAOYSA-N
RT3

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned