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

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Basic information

EntryDatabase: PDB chemical components / ID: IIB
NameName: 1-{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide
Synonyms: 1-[5-(5-CHLORO-THIOPHEN-2-YL)-ISOXAZOL-3-YLMETHYL]-3-CYANO-7-METHYL-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN-4-YL)-AMIDE

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Chemical information

Composition
Formula: C27H28ClN5O2S / Number of atoms: 64 / Formula weight: 522.062 / Formal charge: 0
Others

2bq6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IIB / Model coordinates PDB-ID: 2BQ6
History
Create componentApr 27, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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)Cn4c2c(cccc2c(C#N)c4C(=O)NC3CCN(C(C)C)CC3)C)cc5
CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N
OpenEye OEToolkits 1.5.0Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N
OpenEye OEToolkits 1.5.0Cc1cccc2c1n(c(c2C#N)C(=O)NC3CCN(CC3)C(C)C)Cc4cc(on4)c5ccc(s5)Cl

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InChI

InChI 1.03InChI=1S/C27H28ClN5O2S/c1-16(2)32-11-9-18(10-12-32)30-27(34)26-21(14-29)20-6-4-5-17(3)25(20)33(26)15-19-13-22(35-31-19)23-7-8-24(28)36-23/h4-8,13,16,18H,9-12,15H2,1-3H3,(H,30,34)

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InChIKey

InChI 1.03MCLVKEPZVPUETD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-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]-3-cyano-7-methyl-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2bq6:
Crystal structure of factor Xa in complex with 21

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