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- ChemComp-P7U: {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: P7U
NameName: {(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile

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Chemical information

Composition
Formula: C35H37ClFN7O5 / Number of atoms: 86 / Formula weight: 690.164 / Formal charge: 0
Others

8cx5

Type: non-polymer / PDB classification: HETAIN / Three letter code: P7U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CX5
History
Create componentMay 25, 2022
Modify formulaAug 15, 2022
Initial releaseAug 31, 2022
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 12.01CC(O)C(O)(O)C(=O)N1CCN(CC1CC#N)c1nc(nc2c(F)c(ncc21)c1cccc2cccc(Cl)c21)OCC12CCCN2CCC1
CACTVS 3.385C[CH](O)C(O)(O)C(=O)N1CCN(C[CH]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7CC(C(C(=O)N1CCN(CC1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](O)C(O)(O)C(=O)N1CCN(C[C@@H]1CC#N)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7C[C@@H](C(C(=O)N1CCN(C[C@@H]1CC#N)c2c3cnc(c(c3nc(n2)OCC45CCCN4CCC5)F)c6cccc7c6c(ccc7)Cl)(O)O)O

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InChI

InChI 1.06InChI=1S/C35H37ClFN7O5/c1-21(45)35(47,48)32(46)44-17-16-42(19-23(44)10-13-38)31-25-18-39-29(24-8-2-6-22-7-3-9-26(36)27(22)24)28(37)30(25)40-33(41-31)49-20-34-11-4-14-43(34)15-5-12-34/h2-3,6-9,18,21,23,45,47-48H,4-5,10-12,14-17,19-20H2,1H3/t21-,23-/m0/s1

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InChIKey

InChI 1.06ODVFPOIDMRCQHU-GMAHTHKFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(2S)-4-[(7P)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4R,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-1-[(3S)-2,2,3-trihydroxybutanoyl]piperazin-2-yl}acetonitrile
OpenEye OEToolkits 2.0.72-[(2~{S})-4-[7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-[(3~{S})-2,2,3-tris(oxidanyl)butanoyl]piperazin-2-yl]ethanenitrile

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PDB entries

Showing all 1 items

PDB-8cx5:
Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R)

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