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- ChemComp-849: 2-{4-[3-FLUORO-2-(2-METHOXYPHENYL)-1H-INDOL-5-YL] PIPERIDIN-1-YL}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 849
NameName: 2-{4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl] piperidin-1-yl}-N-methylethanamine

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Chemical information

Composition
Formula: C23H28FN3O / Number of atoms: 56 / Formula weight: 381.486 / Formal charge: 0
Others

2y1w

Type: non-polymer / PDB classification: HETAIN / Three letter code: 849 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y1W
History
Create componentDec 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.352CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
OpenEye OEToolkits 1.6.1CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F

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SMILES CANONICAL

CACTVS 3.352CNCCN1CCC(CC1)c2ccc3[nH]c(c(F)c3c2)c4ccccc4OC
OpenEye OEToolkits 1.6.1CNCCN1CCC(CC1)c2ccc3c(c2)c(c([nH]3)c4ccccc4OC)F

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InChI

InChI 1.03InChI=1S/C23H28FN3O/c1-25-11-14-27-12-9-16(10-13-27)17-7-8-20-19(15-17)22(24)23(26-20)18-5-3-4-6-21(18)28-2/h3-8,15-16,25-26H,9-14H2,1-2H3

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InChIKey

InChI 1.03SPSRJAZORUFUOI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[4-[3-fluoro-2-(2-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-N-methyl-ethanamine

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PDB entries

Showing all 1 items

PDB-2y1w:
CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR

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