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- ChemComp-O5V: 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5V
NameName: 2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide

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Chemical information

Composition
Formula: C25H26BrN3O4 / Number of atoms: 59 / Formula weight: 512.396 / Formal charge: 0
Others

6p8x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O5V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P8X
History
Create componentJun 12, 2019
Modify formulaJun 12, 2019
Initial releaseAug 28, 2019
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 12.01CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(N4CC=C(c3ccccc3)C4)=O
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2C(=O)N3CC=C(C3)c4ccccc4
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2C(=O)N3CC=C(C3)c4ccccc4)Br

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InChI

InChI 1.03InChI=1S/C25H26BrN3O4/c1-2-24(31)29-14-20(15-29)27-23(30)16-33-22-9-8-19(26)12-21(22)25(32)28-11-10-18(13-28)17-6-4-3-5-7-17/h3-10,12,20H,2,11,13-16H2,1H3,(H,27,30)

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InChIKey

InChI 1.03BREYPSKQQKWWJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide
OpenEye OEToolkits 2.0.72-[4-bromanyl-2-[(3-phenyl-2,5-dihydropyrrol-1-yl)carbonyl]phenoxy]-~{N}-(1-propanoylazetidin-3-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-6p8x:
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.

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