Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5MJ : Summary

Code

5MJ

One-letter code

X

Molecule name

3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide

Formula

C20 H19 Cl N2 O3

Formal charge

0

Molecular weight

370.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
SMILES OpenEye OEToolkits 2.0.4 CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC
Canonical SMILES CACTVS 3.385 COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.4 CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC

IUPAC InChI

InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)

IUPAC InChI key

VZTVTSICPINUNG-UHFFFAOYSA-N
5MJ

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-22

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned