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- ChemComp-IID: N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: IID
NameName: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
Synonyms: 1-(3-METHOXY-BENZYL)-1H-INDOLE-2-CARBOXYLIC ACID (1-ISOPROPYL-PIPERIDIN- 4-YL)-AMIDE

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Chemical information

Composition
Formula: C25H31N3O2 / Number of atoms: 61 / Formula weight: 405.533 / Formal charge: 0
Others

2bq7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IID / Model coordinates PDB-ID: 2BQ7
History
Create componentApr 27, 2005
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 10.04O=C(NC1CCN(C(C)C)CC1)c3cc2ccccc2n3Cc4cccc(OC)c4
CACTVS 3.341COc1cccc(Cn2c(cc3ccccc23)C(=O)NC4CCN(CC4)C(C)C)c1
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC

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SMILES CANONICAL

CACTVS 3.341COc1cccc(Cn2c(cc3ccccc23)C(=O)NC4CCN(CC4)C(C)C)c1
OpenEye OEToolkits 1.5.0CC(C)N1CCC(CC1)NC(=O)c2cc3ccccc3n2Cc4cccc(c4)OC

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InChI

InChI 1.03InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)

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InChIKey

InChI 1.03GIPCBGDQVGKMPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-methoxybenzyl)-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
OpenEye OEToolkits 1.5.01-[(3-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2bq7:
Crystal structure of factor Xa in complex with 43

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