Chemical Components in the PDB

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5YW : Summary

Code

5YW

One-letter code

X

Molecule name

N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

Formula

C30 H26 N4 O3

Formal charge

0

Molecular weight

490.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
SMILES OpenEye OEToolkits 2.0.7 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4
Canonical SMILES CACTVS 3.385 CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4

IUPAC InChI

InChI=1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)

IUPAC InChI key

LLWADQIEAQTMON-UHFFFAOYSA-N
5YW

wwPDB Information

Atom count

63 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-04

Last modified at

2022-04-08

Status

Released

Obsoleted

Not Assigned