Chemical Components in the PDB

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6XS : Summary

Code

6XS

One-letter code

X

Molecule name

5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-N-[(2S)-2-({[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
OpenEye OEToolkits 1.9.2 5-chloranyl-N-[(2S)-2-[[2-chloranyl-5-fluoranyl-3-(2-oxidanylidenepiperidin-1-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]thiophene-2-carboxamide

Formula

C24 H28 Cl2 F N5 O5 S2

Formal charge

0

Molecular weight

620.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(C(=O)N1CCN(C)CC1)NS(=O)(=O)c3cc(F)cc(N2C(=O)CCCC2)c3Cl)c4sc(Cl)cc4
SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F

IUPAC InChI

InChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/t16-/m0/s1

IUPAC InChI key

PVTLJXXAPWJMAT-INIZCTEOSA-N
6XS

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned