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- ChemComp-XMC: 4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINY... -

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Basic information

EntryDatabase: PDB chemical components / ID: XMC
NameName: 4-[[4-[(6-chloro-2-naphthalenyl)sulfonyl]-6-oxo-1-[[1-(4-pyridinyl)-4-piperidinyl]methyl]-2-piperazinyl]carbonyl]morpholine

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Chemical information

Composition
Formula: C30H34ClN5O5S / Number of atoms: 76 / Formula weight: 612.139 / Formal charge: 0
Others

1iqn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XMC / Model coordinates PDB-ID: 1IQN
History
Create componentAug 1, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1

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InChIKey

InChI 1.03CJERKHNRUGRCIY-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
OpenEye OEToolkits 1.5.0(4S,6R)-4-(6-chloronaphthalen-2-yl)sulfonyl-6-morpholin-4-ylcarbonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

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PDB entries

Showing all 1 items

PDB-1iqn:
Human coagulation factor Xa in complex with M55192

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