Chemical Components in the PDB

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W54 : Summary

Code

W54

One-letter code

X

Molecule name

5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

Synonyms

WIN54954

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
OpenEye OEToolkits 1.5.0 5-[5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Formula

C18 H20 Cl2 N2 O3

Formal charge

0

Molecular weight

383.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc3c(OCCCCCc1onc(c1)C)c(Cl)cc(C2=NCCO2)c3
SMILES CACTVS 3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl
Canonical SMILES CACTVS 3.341 Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2c(cc(cc2Cl)C3=NCCO3)Cl

IUPAC InChI

InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

IUPAC InChI key

JJDHAOLOHQTGMG-UHFFFAOYSA-N
W54

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned