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- ChemComp-HIH: ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate -

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Basic information

EntryDatabase: PDB chemical components / ID: HIH
NameName: ethyl 1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate

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Chemical information

Composition
Formula: C23H27N3O2 / Number of atoms: 55 / Formula weight: 377.479 / Formal charge: 0
Others

7r1i

Type: non-polymer / PDB classification: HETAIN / Three letter code: HIH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R1I
History
Create componentFeb 7, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 15, 2023
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

CACTVS 3.385CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2cc(ccc2n1CCC3CCNCC3)c4ccncc4

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InChI

InChI 1.06InChI=1S/C23H27N3O2/c1-2-28-23(27)22-16-20-15-19(18-7-12-25-13-8-18)3-4-21(20)26(22)14-9-17-5-10-24-11-6-17/h3-4,7-8,12-13,15-17,24H,2,5-6,9-11,14H2,1H3

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InChIKey

InChI 1.06WFSAKSOITHNEMN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7r1i:
Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

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