Chemical Components in the PDB

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ULE : Summary

Code

ULE

One-letter code

X

Molecule name

~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}4-cyclopropyl-~{N}2-methyl-6-[(1~{S})-1-phenylethyl]pyridine-2,4-dicarboxamide

Formula

C19 H21 N3 O2

Formal charge

0

Molecular weight

323.389 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1cc(cc(n1)[CH](C)c2ccccc2)C(=O)NC3CC3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3
Canonical SMILES CACTVS 3.385 CNC(=O)c1cc(cc(n1)[C@@H](C)c2ccccc2)C(=O)NC3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)c2cc(cc(n2)C(=O)NC)C(=O)NC3CC3

IUPAC InChI

InChI=1S/C19H21N3O2/c1-12(13-6-4-3-5-7-13)16-10-14(18(23)21-15-8-9-15)11-17(22-16)19(24)20-2/h3-7,10-12,15H,8-9H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1

IUPAC InChI key

VGUKTEKHFHLCSV-LBPRGKRZSA-N
ULE

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-01

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned