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- ChemComp-LII: (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: LII
NameName: (Z)-6-(2-[2,5-dimethoxyphenyl]ethen-1-yl)-2,4-diamino-5-methylpyrido[2,3-D]pyrimidine
Synonyms: SRI-9662

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Chemical information

Composition
Formula: C18H19N5O2 / Number of atoms: 44 / Formula weight: 337.376 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LII
History
Create componentJan 7, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04n1cc(c(c2c1nc(nc2N)N)C)/C=C\c3cc(OC)ccc3OC
CACTVS 3.341COc1ccc(OC)c(C=Cc2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)C=Cc3cc(ccc3OC)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(OC)c(\C=C/c2cnc3nc(N)nc(N)c3c2C)c1
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)\C=C/c3cc(ccc3OC)OC

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InChI

InChI 1.03InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-

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InChIKey

InChI 1.03WNDJHUNKXPAREB-PLNGDYQASA-N

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SYSTEMATIC NAME

ACDLabs 10.046-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.06-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methyl-pyrido[3,2-e]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-1kmv:
HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE

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