Chemical Components in the PDB

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J92 : Summary

Code

J92

One-letter code

X

Molecule name

methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate

Formula

C18 H25 Cl N2 O5 S2

Formal charge

0

Molecular weight

448.985 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N

IUPAC InChI

InChI=1S/C18H25ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h10-12H,2-9H2,1H3,(H,21,23)(H2,20,24,25)

IUPAC InChI key

AUBRGAXHAIBSRT-UHFFFAOYSA-N
J92

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-12

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned