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- ChemComp-UU2: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-... -

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Basic information

EntryDatabase: PDB chemical components / ID: UU2
NameName: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
Synonyms: 4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile

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Chemical information

Composition
Formula: C25H16F3N3O3 / Number of atoms: 50 / Formula weight: 463.408 / Formal charge: 0
Others

7nxn

Type: non-polymer / PDB classification: HETAIN / Three letter code: UU2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NXN
History
Create componentMar 19, 2021
Initial releaseNov 2, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c4ccccc4)c(F)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(c4ccccc4)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c4ccccc4)c(F)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(c4ccccc4)(F)F

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InChI

InChI 1.03InChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33)

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InChIKey

InChI 1.03NQBGDOBAZUTXGR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nxn:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND SMALL MOLECULE INHIBITOR COMPOUND 21(5-F)

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