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- ChemComp-7IZ: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7IZ
NameName: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine

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Chemical information

Composition
Formula: C27H28ClFN6O / Number of atoms: 64 / Formula weight: 507.002 / Formal charge: 0
Others

7rt4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7IZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RT4
History
Create componentAug 13, 2021
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CCNCC1)c1cccc2cccc(Cl)c21
CACTVS 3.385CN1CCC[CH]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6

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InChI

InChI 1.03InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1

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InChIKey

InChI 1.03WKMGAJNNGSJEEA-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
OpenEye OEToolkits 2.0.77-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-pyrido[4,3-d]pyrimidine

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PDB entries

Showing all 1 items

PDB-7rt4:
KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine)

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