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- ChemComp-LIH: 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRI... -

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Basic information

EntryDatabase: PDB chemical components / ID: LIH
NameName: 6-([5-quinolylamino]methyl)-2,4-diamino-5-methylpyrido[2,3-D]pyrimidine
Synonyms: SRI-9439

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Chemical information

Composition
Formula: C18H17N7 / Number of atoms: 42 / Formula weight: 331.374 / Formal charge: 0
Others

1kms

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LIH / Model coordinates PDB-ID: 1KMS
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)CNc4c3cccnc3ccc4
CACTVS 3.341Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4

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SMILES CANONICAL

CACTVS 3.341Cc1c(CNc2cccc3ncccc23)cnc4nc(N)nc(N)c14
OpenEye OEToolkits 1.5.0Cc1c(cnc2c1c(nc(n2)N)N)CNc3cccc4c3cccn4

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InChI

InChI 1.03InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)

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InChIKey

InChI 1.03KMSATRJZEXNGDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.05-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[3,2-e]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-1kms:
HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND 6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9439), A LIPOPHILIC ANTIFOLATE

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