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- ChemComp-06V: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 06V
NameName: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C21H27N5O2 / Number of atoms: 55 / Formula weight: 381.471 / Formal charge: 0
Others

3r0a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 06V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R0A
History
Create componentMay 3, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3

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SMILES CANONICAL

CACTVS 3.370CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3

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InChI

InChI 1.03InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1

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InChIKey

InChI 1.03DNZHKQMESCYJCG-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.26-ethyl-5-[(3R)-3-(3-methoxy-5-morpholin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-3roa:
Candida glabrata dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1004)

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