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- ChemComp-XMF: 4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYMETHYL-1-(4-PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: XMF
NameName: 4-[(6-chloro-2-naphthalenyl)sulfonyl]-1-[[4-hydroxymethyl-1-(4-pyridinyl)-4-piperidinyl]methyl]piperazinone

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Chemical information

Composition
Formula: C26H29ClN4O4S / Number of atoms: 65 / Formula weight: 529.051 / Formal charge: 0
Others

1iqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XMF / Model coordinates PDB-ID: 1IQH
History
Create componentJul 25, 2001
Modify descriptorJun 4, 2011
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 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(CCN(c4ccncc4)CC5)CO
CACTVS 3.341OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO

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SMILES CANONICAL

CACTVS 3.341OCC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)CO

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InChI

InChI 1.03InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(33)17-31)18-26(19-32)7-11-29(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,32H,7-8,11-14,17-19H2

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InChIKey

InChI 1.03ZRGAURKJCJQBQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(6-chloronaphthalen-2-yl)sulfonyl]-1-{[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl}piperazin-2-one
OpenEye OEToolkits 1.5.0(4R)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-yl-piperidin-4-yl]methyl]piperazin-2-one

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PDB entries

Showing all 1 items

PDB-1iqh:
Human coagulation factor Xa in complex with M55143

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