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- ChemComp-QY5: ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bro... -

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Basic information

EntryDatabase: PDB chemical components / ID: QY5
NameName: ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide

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Chemical information

Composition
Formula: C24H24Br2N8O2 / Number of atoms: 60 / Formula weight: 616.308 / Formal charge: 0
Others

7a47

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A47
History
Create componentAug 20, 2020
Initial releaseOct 13, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
OpenEye OEToolkits 2.0.7CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
OpenEye OEToolkits 2.0.7CCC(=O)N(CCC(=O)Nc1ccnc(c1Br)n2ccnc2C)c3ccnc(c3Br)n4ccnc4C

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InChI

InChI 1.03InChI=1S/C24H24Br2N8O2/c1-4-20(36)34(18-6-9-30-24(22(18)26)33-14-11-28-16(33)3)12-7-19(35)31-17-5-8-29-23(21(17)25)32-13-10-27-15(32)2/h5-6,8-11,13-14H,4,7,12H2,1-3H3,(H,29,31,35)

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InChIKey

InChI 1.03RPENKOSSMVOBLX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a47:
KRASG12C GDP form in complex with Cpd4

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