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- ChemComp-IIA: 1-{[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]METHYL}-N-(1-ISOPROPYLPIP... -

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Basic information

EntryDatabase: PDB chemical components / ID: IIA
NameName: 1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C25H27ClN4O2S / Number of atoms: 60 / Formula weight: 483.025 / Formal charge: 0
Others

2boh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IIA / Model coordinates PDB-ID: 2BOH
History
Create componentApr 11, 2005
Modify aromatic flagJun 4, 2011
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 10.04Clc5sc(c1onc(c1)Cn4c2ccccc2cc4C(=O)NC3CCN(C(C)C)CC3)cc5
CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cc(on4)c5ccc(s5)Cl

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InChI

InChI 1.03InChI=1S/C25H27ClN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)

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InChIKey

InChI 1.03MMGXOGPDBICRQF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.01-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2boh:
Crystal structure of factor Xa in complex with compound "1"

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