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- ChemComp-9MU: (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MU
NameName: (R)-N-((S)-1-carbamimidoyl-piperidin-3-ylmethyl)-2-(naphthalene-2-sulfonylamino)-3-phenyl-propionamide

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Chemical information

Composition
Formula: C26H31N5O3S / Number of atoms: 66 / Formula weight: 493.621 / Formal charge: 0
Others

4az2

DPN

NAS

04H

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9MU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AZ2 / Subcomponent: DPN, NAS, 04H
History
Create componentJun 22, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
CACTVS 3.385NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.385NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1

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InChIKey

InChI 1.03WWJJOLLOSVQTGQ-GBXCKJPGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
OpenEye OEToolkits 1.9.2(2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-phenyl-propanamide

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PDB entries

Showing all 1 items

PDB-4az2:
Human thrombin - inhibitor complex

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