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- ChemComp-OAG: 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OAG
NameName: 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C14H12Cl2N6 / Number of atoms: 34 / Formula weight: 335.191 / Formal charge: 0
Others

3l3w
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OAG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L3W
History
Create componentJan 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl

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SMILES CANONICAL

CACTVS 3.352Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cl)NCc2cc3c(nc(nc3nc2)N)N)Cl

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InChI

InChI 1.03InChI=1S/C14H12Cl2N6/c15-8-1-2-10(16)11(4-8)19-5-7-3-9-12(17)21-14(18)22-13(9)20-6-7/h1-4,6,19H,5H2,(H4,17,18,20,21,22)

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InChIKey

InChI 1.03RSPDQFOJWPXTPN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.16-[[(2,5-dichlorophenyl)amino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-3l3r:
Structural, Computational and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Their Active Site Mutants

PDB-3oaf:
Structural and Kinetic Data for Antifolate Interactions Against Pneumocystis jirovecii, Pneumocystis carinii and Human Dihydrofolate Reductase and Thier Active Site Mutants

PDB-4g95:
hDHFR-OAG binary complex

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