Chemical Components in the PDB

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G9N : Summary

Code

G9N

One-letter code

X

Molecule name

(2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[2-chloranylethanoyl-(3-chloranyl-4-methoxy-phenyl)amino]-~{N}-(2-phenylethyl)-2-thiophen-2-yl-ethanamide

Formula

C23 H22 Cl2 N2 O3 S

Formal charge

0

Molecular weight

477.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N(C(c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([C@@H](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1Cl)N([C@H](c2cccs2)C(=O)NCCc3ccccc3)C(=O)CCl

IUPAC InChI

InChI=1S/C23H22Cl2N2O3S/c1-30-19-10-9-17(14-18(19)25)27(21(28)15-24)22(20-8-5-13-31-20)23(29)26-12-11-16-6-3-2-4-7-16/h2-10,13-14,22H,11-12,15H2,1H3,(H,26,29)/t22-/m1/s1

IUPAC InChI key

UNVKYJSNMVDZJE-JOCHJYFZSA-N
G9N

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-07

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned