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- ChemComp-XMD: (2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: XMD
NameName: (2R)-4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinecarboxylic acid ethyl ester

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Chemical information

Composition
Formula: C28H31ClN4O5S / Number of atoms: 70 / Formula weight: 571.088 / Formal charge: 0
Others

1iqf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XMD / Model coordinates PDB-ID: 1IQF
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(C(=O)OCC)N(C(=O)C3)CC5CCN(c4ccncc4)CC5
CACTVS 3.341CCOC(=O)[CH]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl

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SMILES CANONICAL

CACTVS 3.341CCOC(=O)[C@H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1C[N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl

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InChI

InChI 1.03InChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1

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InChIKey

InChI 1.03BVVKZWAFUVRXPJ-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate
OpenEye OEToolkits 1.5.0ethyl (2R,4R)-4-(6-chloronaphthalen-2-yl)sulfonyl-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-1iqf:
Human coagulation factor Xa in complex with M55165

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