Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L9C : Summary

Code

L9C

One-letter code

X

Molecule name

2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-N-(3-chloro-4-methoxyphenyl)-N-[(1R)-2-oxo-2-[(2-phenylethyl)amino]-1-(thiophen-2-yl)ethyl]acetamide
OpenEye OEToolkits 2.0.7 (2~{R})-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 ACDLabs 12.01 O=C(CCl)N(C(c1cccs1)C(=O)NCCc1ccccc1)c1ccc(OC)c(Cl)c1
SMILES CACTVS 3.385 COc1ccc(cc1Cl)N([CH](C(=O)NCCc2ccccc2)c3sccc3)C(=O)CCl
SMILES OpenEye OEToolkits 2.0.7 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 2.0.7 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-/m0/s1

IUPAC InChI key

UNVKYJSNMVDZJE-QFIPXVFZSA-N
L9C

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

2022-03-01

Last modified at

2022-12-02

Status

Released

Obsoleted

Not Assigned