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- ChemComp-K9J: 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaph... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9J
NameName: 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one

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Chemical information

Composition
Formula: C29H38N6O3 / Number of atoms: 76 / Formula weight: 518.65 / Formal charge: 0
Others

6n2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N2K
History
Create componentNov 14, 2018
Initial releaseDec 12, 2018
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 12.01c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O

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InChI

InChI 1.03InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1

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InChIKey

InChI 1.03XWVXFKORKNADOR-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits 2.0.61-[4-[2-[(2~{R})-1-(dimethylamino)propan-2-yl]oxy-7-(3-oxidanylnaphthalen-1-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-6n2k:
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C

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