Chemical Components in the PDB

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3BW : Summary

Code

3BW

One-letter code

X

Molecule name

4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-({[4-(4-chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.9.2 4-[[4-(4-chloranylphenoxy)phenyl]sulfanylmethyl]-N-oxidanyl-oxane-4-carboxamide

Formula

C19 H20 Cl N O4 S

Formal charge

0

Molecular weight

393.884 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3ccc(Oc2ccc(SCC1(C(=O)NO)CCOCC1)cc2)cc3
SMILES CACTVS 3.385 ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)C1(CCOCC1)CSc2ccc(Oc3ccc(Cl)cc3)cc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1Oc2ccc(cc2)Cl)SCC3(CCOCC3)C(=O)NO

IUPAC InChI

InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)

IUPAC InChI key

PMNRYCFAWDUYAJ-UHFFFAOYSA-N
3BW

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-21

Last modified at

2014-09-26

Status

Released

Obsoleted

Not Assigned