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- ChemComp-5WB: 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WB
NameName: 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Synonyms: (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine

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Chemical information

Composition
Formula: C18H22N4O4 / Number of atoms: 48 / Formula weight: 358.392 / Formal charge: 0
Others

3jwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JWK
History
Create componentSep 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 11.02C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
CACTVS 3.352CO[CH](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.352CO[C@H](C#Cc1c(C)nc(N)nc1N)c2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 1.7.0Cc1c(c(nc(n1)N)N)C#C[C@H](c2cc(c(c(c2)OC)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1

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InChIKey

InChI 1.03WGUCJULKGMTPOP-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.6.15-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-3jwk:
Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP114A)

PDB-3jwm:
Crystal structure of Bacillus anthracis dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP114A)

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