Chemical Components in the PDB

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5CB : Summary

Code

5CB

One-letter code

X

Molecule name

N-(5-CHLORO-BENZO[B]THIOPHEN-3-YLMETHYL)-2-[6-CHLORO-OXO-3-(2-PYRIDIN-2-YL-ETHYLAMINO)-2H-PYRAZIN-1-YL]-ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[(2R,6S)-2-chloro-6-hydroxy-5-[(2-pyridin-2-ylethyl)amino]-3,6-dihydropyrazin-1(2H)-yl]acetamide
OpenEye OEToolkits 1.5.0 N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2-[6-chloro-2-hydroxy-3-(2-pyridin-2-ylethylamino)-5,6-dihydro-2H-pyrazin-1-yl]ethanamide

Formula

C22 H23 Cl2 N5 O2 S

Formal charge

0

Molecular weight

492.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC1N(C(O)C(=NC1)NCCc2ncccc2)CC(=O)NCc3c4cc(Cl)ccc4sc3
SMILES CACTVS 3.341 O[CH]1N(CC(=O)NCc2csc3ccc(Cl)cc23)[CH](Cl)CN=C1NCCc4ccccn4
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)CCNC2=NCC(N(C2O)CC(=O)NCc3csc4c3cc(cc4)Cl)Cl
Canonical SMILES CACTVS 3.341 O[C@@H]1N(CC(=O)NCc2csc3ccc(Cl)cc23)[C@H](Cl)CN=C1NCCc4ccccn4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)CCNC2=NCC(N(C2O)CC(=O)NCc3csc4c3cc(cc4)Cl)Cl

IUPAC InChI

InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1

IUPAC InChI key

SOBGXPPOYFFGTK-UGKGYDQZSA-N
5CB

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-07-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned