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- ChemComp-UTT: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanyli... -

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Basic information

EntryDatabase: PDB chemical components / ID: UTT
NameName: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Synonyms: 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C17H14ClF2N5O / Number of atoms: 40 / Formula weight: 377.776 / Formal charge: 0
Others

7nwa

Type: non-polymer / PDB classification: HETAIN / Three letter code: UTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NWA
History
Create componentMar 17, 2021
Modify atom idMar 17, 2021
Initial releaseNov 2, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / ZINC / 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 3.385CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1

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SMILES CANONICAL

CACTVS 3.385CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1

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InChI

InChI 1.03InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)

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InChIKey

InChI 1.03SFUVDTPAOHEGCQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7nwa:
CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC BRANCHED-CHAIN AMINOTRANSFERASE (BCAT1) IN COMPLEX WITH PLP AND COMPOUND A

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