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- ChemComp-4QQ: 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QQ
NameName: 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide

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Chemical information

Composition
Formula: C22H28N4O3S / Number of atoms: 58 / Formula weight: 428.548 / Formal charge: 0
Others

1ett

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4QQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1ETT
History
Create componentDec 6, 2016
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / 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 12.01S(=O)(=O)(c1ccc(cc1)C)NC(C(N2CCCCC2)=O)Cc3ccc(cc3)\C(=N)N
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)N2CCCCC2)NS(=O)(=O)c3ccc(cc3)C)/N

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InChI

InChI 1.03InChI=1S/C22H28N4O3S/c1-16-5-11-19(12-6-16)30(28,29)25-20(22(27)26-13-3-2-4-14-26)15-17-7-9-18(10-8-17)21(23)24/h5-12,20,25H,2-4,13-15H2,1H3,(H3,23,24)/t20-/m0/s1

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InChIKey

InChI 1.03PMAVBGMUJOOBHN-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
OpenEye OEToolkits 1.7.64-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-oxidanylidene-3-piperidin-1-yl-propyl]benzenecarboximidamide

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PDB entries

Showing all 1 items

PDB-1ett:
REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS

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