Chemical Components in the PDB

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SVB : Summary

Code

SVB

One-letter code

X

Molecule name

N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
OpenEye OEToolkits 1.7.6 N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanamide

Formula

C17 H17 Cl3 N4 O2 S2

Formal charge

0

Molecular weight

479.831 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NN1CCN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(Cl)c3Cl
SMILES CACTVS 3.385 CN1CCN(CC1)NC(=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)NC(=O)CN2C(=O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)ccc(Cl)c3Cl)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/c3c(ccc(c3Cl)Cl)Cl)/SC2=S

IUPAC InChI

InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-

IUPAC InChI key

GTHJLNHVDYJCCB-JYRVWZFOSA-N
SVB

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-09

Last modified at

2014-11-14

Status

Released

Obsoleted

Not Assigned