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- ChemComp-NJD: N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJD
NameName: N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C21H20N8O / Number of atoms: 50 / Formula weight: 400.437 / Formal charge: 0
Others

4njd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NJD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NJD
History
Create componentNov 18, 2013
Initial releaseMay 21, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n2cc1cc(ccc1n2)Nc3nc(nc(OC)n3)NCCc5c4ccccc4nc5
CACTVS 3.385COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1
OpenEye OEToolkits 1.7.6COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5

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SMILES CANONICAL

CACTVS 3.385COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc4ccc5[nH]ncc5c4)n1
OpenEye OEToolkits 1.7.6COc1nc(nc(n1)Nc2ccc3c(c2)cn[nH]3)NCCc4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=1S/C21H20N8O/c1-30-21-27-19(22-9-8-13-11-23-18-5-3-2-4-16(13)18)26-20(28-21)25-15-6-7-17-14(10-15)12-24-29-17/h2-7,10-12,23H,8-9H2,1H3,(H,24,29)(H2,22,25,26,27,28)

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InChIKey

InChI 1.03NSJQROISOSHTBB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1H-indazol-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.7.6N2-(1H-indazol-5-yl)-N4-[2-(1H-indol-3-yl)ethyl]-6-methoxy-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4njd:
Structure of p21-activated kinase 4 with a novel inhibitor KY-04031

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