Chemical Components in the PDB

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A95 : Summary

Code

A95

One-letter code

X

Molecule name

N-(4-(((4-(4-methoxyphenyl)oxan-4- yl)methyl)carbamoyl)phenyl)furan-2-carboxamide

Synonyms

JW55 Inhibitor

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 N-[4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide

Formula

C25 H26 N2 O5

Formal charge

0

Molecular weight

434.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3)NC(=O)c4ccco4

IUPAC InChI

InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)

IUPAC InChI key

ZJZWZIXSGNFWQQ-UHFFFAOYSA-N
A95

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned