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- ChemComp-QH4: {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QH4
NameName: {(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile

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Chemical information

Composition
Formula: C32H39N7O2 / Number of atoms: 80 / Formula weight: 553.698 / Formal charge: 0
Others

6usz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QH4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6USZ
History
Create componentNov 1, 2019
Initial releaseApr 22, 2020
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 12.01C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
CACTVS 3.385CCC(=O)N1CCN(C[CH]1CC#N)c2nc(OC[CH]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(CC1CC#N)c2c3c(nc(n2)OCC4CCCN4C)CN(CC3)c5cccc6c5cccc6

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN(C[C@@H]1CC#N)c2nc(OC[C@@H]3CCCN3C)nc4CN(CCc24)c5cccc6ccccc56
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN(C[C@@H]1CC#N)c2c3c(nc(n2)OC[C@@H]4CCCN4C)CN(CC3)c5cccc6c5cccc6

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InChI

InChI 1.03InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1

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InChIKey

InChI 1.03CRZFLRFKRKGUET-DQEYMECFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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