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- ChemComp-U4U: 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U4U
NameName: 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one

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Chemical information

Composition
Formula: C23H22ClFN2O3 / Number of atoms: 52 / Formula weight: 428.884 / Formal charge: 0
Others

8dnj

Type: non-polymer / PDB classification: HETAIN / Three letter code: U4U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DNJ
History
Create componentAug 4, 2022
Initial releaseAug 17, 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 12.01Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[CH]2C1)c4c(O)cccc4Cl
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OCC2C1)F)c4c(cccc4Cl)O)C#C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CCN2Cc3cc(C#C)c(c(F)c3OC[C@H]2C1)c4c(O)cccc4Cl
OpenEye OEToolkits 2.0.7CCC(=O)N1CCN2Cc3cc(c(c(c3OC[C@H]2C1)F)c4c(cccc4Cl)O)C#C

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InChI

InChI 1.06InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1

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InChIKey

InChI 1.06OMTNYVPXTAMVCY-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
OpenEye OEToolkits 2.0.71-[(4~{a}~{R})-8-(2-chloranyl-6-oxidanyl-phenyl)-9-ethynyl-7-fluoranyl-1,2,4,4~{a},5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-8dnj:
Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76

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