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- ChemComp-6XS: 5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XS
NameName: 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

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Chemical information

Composition
Formula: C24H28Cl2FN5O5S2 / Number of atoms: 67 / Formula weight: 620.544 / Formal charge: 0
Others

4btu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6XS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BTU
History
Create componentJun 19, 2013
Initial releaseDec 18, 2013
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03PVTLJXXAPWJMAT-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-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 1.9.25-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

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PDB entries

Showing all 2 items

PDB-4btu:
Factor Xa in complex with the dual thrombin-FXa inhibitor 57.

PDB-4loy:
Crystal Structure Analysis of thrombin in complex with compound D57, 5-Chlorothiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2- oxopyrrolidin-1-yl)benzenesulfonylamino]-3-(4-methylpiperazin-1- yl)-3-oxopropyl]amide (SAR107375)

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