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- ChemComp-XB2: 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: XB2
NameName: 6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione

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Chemical information

Composition
Formula: C15H19N3O2 / Number of atoms: 39 / Formula weight: 273.33 / Formal charge: 0
Others

8qyq

Type: non-polymer / PDB classification: HETAIN / Three letter code: XB2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QYQ
History
Create componentOct 26, 2023
Initial releaseDec 13, 2023
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 3.385CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C=C(NC1=O)NC(C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC(C)N1C(=O)NC(=CC1=O)N[C@@H](C)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC2=CC(=O)N(C(=O)N2)C(C)C

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InChI

InChI 1.06InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1

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InChIKey

InChI 1.06RLCLASQCAPXVLM-NSHDSACASA-N

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PDB entries

Showing all 4 items

PDB-8qyq:
Beta-cardiac myosin S1 fragment in the pre-powerstroke state complexed to Mavacamten

PDB-8qyr:
Beta-cardiac myosin motor domain in the pre-powerstroke state complexed to Mavacamten

PDB-9gz1:
Beta-cardiac myosin interacting heads motif complexed to mavacamten

PDB-9gz2:
Beta-cardiac heavy meromyosin motor domain in the primed state complexed to mavacamten

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