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W56 : Summary

Code

W56

One-letter code

X

Molecule name

5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

Systematic names

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

Formula

C19 H24 N2 O3

Formal charge

0

Molecular weight

328.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3
SMILES CACTVS 3.341 C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C
Canonical SMILES CACTVS 3.341 C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C

IUPAC InChI

InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1

IUPAC InChI key

UXIYKMARWUSIKU-HNNXBMFYSA-N
W56

wwPDB Information

Atom count

48 (24 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