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- ChemComp-7L8: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7L8
NameName: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol

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Chemical information

Composition
Formula: C29H31FN6O2 / Number of atoms: 69 / Formula weight: 514.594 / Formal charge: 0
Others

7rt1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7L8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RT1
History
Create componentAug 13, 2021
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21
CACTVS 3.385CN1CCC[CH]1COc2nc(N3C[CH]4CC[CH](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6CC7CCC(C6)N7

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6C[C@H]7CC[C@@H](C6)N7

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InChI

InChI 1.03InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-14-18-8-9-19(15-36)32-18)13-31-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-13,18-20,32,37H,4,6,8-10,14-16H2,1H3/t18-,19+,20-/m0/s1

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InChIKey

InChI 1.03DBIWGHBJXDMJBJ-ZCNNSNEGSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OpenEye OEToolkits 2.0.74-[4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

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PDB entries

Showing all 1 items

PDB-7rt1:
Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound

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