Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

E5T : Summary

Code

E5T

One-letter code

X

Molecule name

3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol

Formula

C15 H17 N O3

Formal charge

0

Molecular weight

259.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O
Canonical SMILES CACTVS 3.385 Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O

IUPAC InChI

InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1

IUPAC InChI key

USPBPHTUVMOACY-OAHLLOKOSA-N
E5T

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-20

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned