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- ChemComp-ULQ: 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: ULQ
NameName: 6-[(~{S})-methoxy(phenyl)methyl]-~{N}2-methyl-~{N}4-[(1~{S},5~{R})-3-oxabicyclo[3.1.0]hexan-6-yl]pyridine-2,4-dicarboxamide

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

7nq3

Type: non-polymer / PDB classification: HETAIN / Three letter code: ULQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NQ3
History
Create componentMar 1, 2021
Initial releaseJul 21, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNC(=O)c1cc(cc(n1)[CH](OC)c2ccccc2)C(=O)NC3[CH]4COC[CH]34
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)C(c2ccccc2)OC)C(=O)NC3C4C3COC4

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1cc(cc(n1)[C@@H](OC)c2ccccc2)C(=O)NC3[C@H]4COC[C@@H]34
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(n1)[C@H](c2ccccc2)OC)C(=O)NC3[C@H]4[C@@H]3COC4

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c1-22-21(26)17-9-13(20(25)24-18-14-10-28-11-15(14)18)8-16(23-17)19(27-2)12-6-4-3-5-7-12/h3-9,14-15,18-19H,10-11H2,1-2H3,(H,22,26)(H,24,25)/t14-,15+,18+,19-/m0/s1

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InChIKey

InChI 1.03XRABYUHHDSKQAA-SFUIVIKGSA-N

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PDB entries

Showing all 1 items

PDB-7nq3:
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH N4-((1R,5S,6r)-3-oxabicyclo[3.1.0]hexan-6-yl)-6-((S)-methoxy(phenyl)methyl)-N2-methylpyridine-2,4-dicarboxamide

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