Chemical Components in the PDB

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L08 : Summary

Code

L08

One-letter code

X

Molecule name

1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-acetyl-4-(4-{4-[(2-ethoxyphenyl)sulfanyl]-3-nitrophenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits 1.5.0 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]pyridin-2-yl]piperazin-1-yl]ethanone

Formula

C25 H26 N4 O4 S

Formal charge

0

Molecular weight

478.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2c(Sc1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C)CC4
SMILES CACTVS 3.341 CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
Canonical SMILES CACTVS 3.341 CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C

IUPAC InChI

InChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3

IUPAC InChI key

GKGJFUXSTSUKPB-UHFFFAOYSA-N
L08

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned