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- ChemComp-VAQ: 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: VAQ
NameName: 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-oxidanyl-N-[[(3R)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

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Chemical information

Composition
Formula: C34H42N6O3 / Number of atoms: 85 / Formula weight: 582.736 / Formal charge: 0
Others

7oek

Type: non-polymer / PDB classification: HETAIN / Three letter code: VAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OEK
History
Create componentMay 4, 2021
Modify nameOct 2, 2021
Initial releaseOct 20, 2021
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

CACTVS 3.385Oc1cc(CN2CC3(CCC3)[CH]2C4CC4)ccc1C(=O)NC[C]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=O)c4ccc(cc4O)CN5CC6(C5C7CC7)CCC6)O

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SMILES CANONICAL

CACTVS 3.385Oc1cc(CN2CC3(CCC3)[C@@H]2C4CC4)ccc1C(=O)NC[C@]5(O)CCCN(C5)c6cc(NCc7ccccc7)ncn6
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@](C3)(CNC(=O)c4ccc(cc4O)CN5CC6([C@@H]5C7CC7)CCC6)O

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InChI

InChI 1.03InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1

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InChIKey

InChI 1.03SVGIQPUADMIIMK-AFPLUKJUSA-N

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PDB entries

Showing all 1 items

PDB-7oek:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ091

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