Chemical Components in the PDB

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EW5 : Summary

Code

EW5

One-letter code

X

Molecule name

1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide

Formula

C21 H17 N5 O

Formal charge

0

Molecular weight

355.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4ccncc4
Canonical SMILES CACTVS 3.385 O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)n2cc(c(n2)c3ccncc3)C(=O)NCc4ccncc4

IUPAC InChI

InChI=1S/C21H17N5O/c27-21(24-14-16-6-10-22-11-7-16)19-15-26(18-4-2-1-3-5-18)25-20(19)17-8-12-23-13-9-17/h1-13,15H,14H2,(H,24,27)

IUPAC InChI key

IOZGCMLGYOLKER-UHFFFAOYSA-N
EW5

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned