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- ChemComp-F14: 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: F14
NameName: 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

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Chemical information

Composition
Formula: C21H21N5O3 / Number of atoms: 50 / Formula weight: 391.423 / Formal charge: 0
Others

6cho

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F14 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CHO
History
Create componentFeb 23, 2018
Initial releaseApr 4, 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

ACDLabs 12.01c1(ccc(cc1)Oc4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC
CACTVS 3.385COc1ccc(Oc2cccc(c2)[CH](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)NC(C)c3cccc(c3)Oc4ccc(cc4)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Oc2cccc(c2)[C@@H](C)Nc3nn4C(=O)CC(=Nc4n3)C)cc1
OpenEye OEToolkits 2.0.6CC1=Nc2nc(nn2C(=O)C1)N[C@H](C)c3cccc(c3)Oc4ccc(cc4)OC

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InChI

InChI 1.03InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1

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InChIKey

InChI 1.03URYYGXLOJAHXGW-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
OpenEye OEToolkits 2.0.62-[[(1~{R})-1-[3-(4-methoxyphenoxy)phenyl]ethyl]amino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-6cho:
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

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