Chemical Components in the PDB

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W71 : Summary

Code

W71

One-letter code

X

Molecule name

5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

Synonyms

COMPOUND IV

Systematic names

ProgramVersionName
ACDLabs 10.04 5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole
OpenEye OEToolkits 1.5.0 5-[7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl]-3-methyl-1,2-oxazole

Formula

C20 H26 N2 O3

Formal charge

0

Molecular weight

342.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(OCC1)c3ccc(OCCCCCCCc2onc(c2)C)cc3
SMILES CACTVS 3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3
Canonical SMILES CACTVS 3.341 Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)on1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCCCOc2ccc(cc2)C3=NCCO3

IUPAC InChI

InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

IUPAC InChI key

FKLJPTJMIBLJAV-UHFFFAOYSA-N
W71

wwPDB Information

Atom count

51 (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