Chemical Components in the PDB

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H1X : Summary

Code

H1X

One-letter code

X

Molecule name

2-[(5-tert-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(5-~{tert}-butyl-2-methyl-phenyl)sulfonylamino]benzoic acid

Formula

C18 H21 N O4 S

Formal charge

0

Molecular weight

347.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=O)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1S(=O)(=O)Nc2ccccc2C(=O)O)C(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1[S](=O)(=O)Nc2ccccc2C(O)=O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1S(=O)(=O)Nc2ccccc2C(=O)O)C(C)(C)C

IUPAC InChI

InChI=1S/C18H21NO4S/c1-12-9-10-13(18(2,3)4)11-16(12)24(22,23)19-15-8-6-5-7-14(15)17(20)21/h5-11,19H,1-4H3,(H,20,21)

IUPAC InChI key

FUWMRGQUYIVRDW-UHFFFAOYSA-N
H1X

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-26

Last modified at

2021-02-05

Status

Released

Obsoleted

Not Assigned