Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WNK : Summary

Code

WNK

One-letter code

X

Molecule name

N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[[4-[1-~{tert}-butyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyridin-2-yl]amino]propyl]-4-oxidanyl-benzenesulfonamide

Formula

C27 H31 N5 O4 S

Formal charge

0

Molecular weight

521.631 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1
SMILES CACTVS 3.385 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O

IUPAC InChI

InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29)

IUPAC InChI key

DXOOEWGOXWQIJI-UHFFFAOYSA-N
WNK

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-03

Last modified at

2023-10-13

Status

Released

Obsoleted

Not Assigned