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- ChemComp-K9M: 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9M
NameName: 1-{4-[7-(naphthalen-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: C24H27N5O / Number of atoms: 57 / Formula weight: 401.504 / Formal charge: 0
Others

6n2j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N2J
History
Create componentNov 14, 2018
Initial releaseDec 12, 2018
External linksUniChem / ChemSpider / PubChem / 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(N2Cc3ncnc(N1CCN(CC1)C(=O)CC)c3CC2)c4ccccc4cc5
CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(CC1)c2ncnc3CN(CCc23)c4cccc5ccccc45
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)c2c3c(ncn2)CN(CC3)c4cccc5c4cccc5

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InChI

InChI 1.03InChI=1S/C24H27N5O/c1-2-23(30)27-12-14-28(15-13-27)24-20-10-11-29(16-21(20)25-17-26-24)22-9-5-7-18-6-3-4-8-19(18)22/h3-9,17H,2,10-16H2,1H3

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InChIKey

InChI 1.03XUTSLHHFLGGLJU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{4-[7-(naphthalen-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-(7-naphthalen-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-6n2j:
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C

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