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- ChemComp-M1X: {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1X
NameName: {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile

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Chemical information

Composition
Formula: C32H37ClFN7O2 / Number of atoms: 80 / Formula weight: 606.133 / Formal charge: 0
Others

6ut0

Type: non-polymer / PDB classification: HETAIN / Three letter code: M1X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UT0
History
Create componentNov 1, 2019
Initial releaseApr 22, 2020
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 12.01n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl
CACTVS 3.385C[CH](F)C(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F

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SMILES CANONICAL

CACTVS 3.385C[C@H](F)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5c(ccc6)Cl)F

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InChI

InChI 1.03InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1

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InChIKey

InChI 1.03BQFJNAAUAQEWHZ-XWGVYQGASA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
OpenEye OEToolkits 2.0.72-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-1-[(2~{S})-2-fluoranylpropanoyl]piperazin-2-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-6ut0:
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer

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