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- ChemComp-952: 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 952
NameName: 5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C23H25N3O3 / Number of atoms: 54 / Formula weight: 391.463 / Formal charge: 0
Others

5nq5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 952 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NQ5
History
Create componentApr 21, 2017
Initial releaseMar 21, 2018
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 3.385CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)Oc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3cccc(c3)Oc4ccccc4

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InChI

InChI 1.03InChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1

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InChIKey

InChI 1.03UVSXXFBEAJISCP-IBGZPJMESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-5nq5:
Mtb TMK crystal structure in complex with compound 1

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