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U5T : Summary

Code

U5T

One-letter code

X

Molecule name

(4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{E})-2-(3,4-dimethylphenyl)-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one

Formula

C16 H15 N3 O2

Formal charge

0

Molecular weight

281.309 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(cn1)C=C2N=C(OC2=O)c3ccc(C)c(C)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)C2=NC(=Cc3cnn(c3)C)C(=O)O2
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)\C=C/2N=C(OC/2=O)c3ccc(C)c(C)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)C2=N/C(=C/c3cnn(c3)C)/C(=O)O2

IUPAC InChI

InChI=1S/C16H15N3O2/c1-10-4-5-13(6-11(10)2)15-18-14(16(20)21-15)7-12-8-17-19(3)9-12/h4-9H,1-3H3/b14-7+

IUPAC InChI key

BNKZAUBGRRNYQS-VGOFMYFVSA-N
U5T

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-22

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned