Chemical Components in the PDB

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37N : Summary

Code

37N

One-letter code

X

Molecule name

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
OpenEye OEToolkits 1.9.2 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(phenylsulfonylamino)benzoic acid

Formula

C18 H16 N2 O5 S

Formal charge

0

Molecular weight

372.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O

IUPAC InChI

InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)

IUPAC InChI key

FFWKFJNEMDSJKS-UHFFFAOYSA-N
37N

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-01

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned