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- ChemComp-AWT: 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: AWT
NameName: 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

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Chemical information

Composition
Formula: C22H23N5O2 / Number of atoms: 52 / Formula weight: 389.45 / Formal charge: 0
Others

5ovf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OVF
History
Create componentAug 29, 2017
Initial releaseFeb 6, 2019
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 3.385COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)NC(C)c3cccc(c3)c4c[nH]nc4)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc2nc(C)nc(N[C@H](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
OpenEye OEToolkits 2.0.6Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cccc(c3)c4c[nH]nc4)OC)OC

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InChI

InChI 1.03InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1

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InChIKey

InChI 1.03OYHDNGCDWWAYLR-CYBMUJFWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine

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PDB entries

Showing all 1 items

PDB-5ovf:
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17

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