Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

093 : Summary

Code

093

One-letter code

X

Molecule name

N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE

Synonyms

PIK-93
N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO]SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2(3H)-ylidene]acetamide
OpenEye OEToolkits 1.5.0 N-[5-[4-chloro-3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-3H-1,3-thiazol-2-ylidene]ethanamide

Formula

C14 H16 Cl N3 O4 S2

Formal charge

0

Molecular weight

389.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C
SMILES CACTVS 3.341 CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl
Canonical SMILES CACTVS 3.341 CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl

IUPAC InChI

InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

IUPAC InChI key

JFVNFXCESCXMBC-UHFFFAOYSA-N
093

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned