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- ChemComp-4VM: 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4VM
NameName: 1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C28H27FN4O2 / Number of atoms: 62 / Formula weight: 470.538 / Formal charge: 0
Others

5bns

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4VM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BNS
History
Create componentJun 5, 2015
Initial releaseMay 18, 2016
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 12.01c1ccnc5c1cc(CNC(C2CCN(CC2)c4ccc(c3c(F)ccc(c3)CO)cn4)=O)cc5
CACTVS 3.385OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO

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SMILES CANONICAL

CACTVS 3.385OCc1ccc(F)c(c1)c2ccc(nc2)N3CCC(CC3)C(=O)NCc4ccc5ncccc5c4
OpenEye OEToolkits 1.9.2c1cc2cc(ccc2nc1)CNC(=O)C3CCN(CC3)c4ccc(cn4)c5cc(ccc5F)CO

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InChI

InChI 1.03InChI=1S/C28H27FN4O2/c29-25-6-3-20(18-34)15-24(25)23-5-8-27(31-17-23)33-12-9-21(10-13-33)28(35)32-16-19-4-7-26-22(14-19)2-1-11-30-26/h1-8,11,14-15,17,21,34H,9-10,12-13,16,18H2,(H,32,35)

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InChIKey

InChI 1.03JBDGRQUVRNHGJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
OpenEye OEToolkits 1.9.21-[5-[2-fluoranyl-5-(hydroxymethyl)phenyl]pyridin-2-yl]-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5bns:
E. coli Fabh with small molecule inhibitor 2

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