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- ChemComp-31Y: N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31Y
NameName: N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

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Chemical information

Composition
Formula: C23H23N7O / Number of atoms: 54 / Formula weight: 413.475 / Formal charge: 0
Others

4pmt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PMT
History
Create componentMay 22, 2014
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
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 12.01n1cccc(c1)CNc5nc2c(ncnc2Nc4ccc(N3CCOCC3)cc4)cc5
CACTVS 3.385C1CN(CCO1)c2ccc(Nc3ncnc4ccc(NCc5cccnc5)nc34)cc2
OpenEye OEToolkits 1.9.2c1cc(cnc1)CNc2ccc3c(n2)c(ncn3)Nc4ccc(cc4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385C1CN(CCO1)c2ccc(Nc3ncnc4ccc(NCc5cccnc5)nc34)cc2
OpenEye OEToolkits 1.9.2c1cc(cnc1)CNc2ccc3c(n2)c(ncn3)Nc4ccc(cc4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H23N7O/c1-2-17(14-24-9-1)15-25-21-8-7-20-22(29-21)23(27-16-26-20)28-18-3-5-19(6-4-18)30-10-12-31-13-11-30/h1-9,14,16H,10-13,15H2,(H,25,29)(H,26,27,28)

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InChIKey

InChI 1.03DCLOYUQZPOKYDM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-[4-(morpholin-4-yl)phenyl]-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine
OpenEye OEToolkits 1.9.2N4-(4-morpholin-4-ylphenyl)-N6-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

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PDB entries

Showing all 1 items

PDB-4pmt:
The structure of TrkA kinase bound to the inhibitor N~4~-(4-morpholin-4-ylphenyl)-N~6~-(pyridin-3-ylmethyl)pyrido[3,2-d]pyrimidine-4,6-diamine

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