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- ChemComp-XMA: (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYME... -

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Basic information

EntryDatabase: PDB chemical components / ID: XMA
NameName: (-)-7-[(6-chloro-2-naphthalenyl)sulfonyl]tetrahydro-8A-(methoxymethyl)-1'-(4-pyridinyl)-spiro[5H-oxazolo[3,2-A]pyrazine-2(3H),4'-piperidin]-5-one

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Chemical information

Composition
Formula: C27H29ClN4O5S / Number of atoms: 67 / Formula weight: 557.061 / Formal charge: 0
Others

1ioe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XMA / Model coordinates PDB-ID: 1IOE
History
Create componentMar 12, 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 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N4CC(=O)N3CC6(OC3(COC)C4)CCN(c5ccncc5)CC6
CACTVS 3.341COC[C]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
OpenEye OEToolkits 1.5.0COCC12CN(CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl

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SMILES CANONICAL

CACTVS 3.341COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
OpenEye OEToolkits 1.5.0COC[C@@]12C[N@@](CC(=O)N1CC3(O2)CCN(CC3)c4ccncc4)S(=O)(=O)c5ccc6cc(ccc6c5)Cl

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InChI

InChI 1.03InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1

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InChIKey

InChI 1.03OCCGRNQFQCNISA-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one
OpenEye OEToolkits 1.5.0(7S,8aS)-7-(6-chloronaphthalen-2-yl)sulfonyl-8a-(methoxymethyl)-1'-pyridin-4-yl-spiro[6,8-dihydro-3H-[1,3]oxazolo[2,3-f]pyrazine-2,4'-piperidine]-5-one

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PDB entries

Showing all 1 items

PDB-1ioe:
Human coagulation factor Xa in complex with M55532

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