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- ChemComp-8B3: (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8B3
NameName: (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-
Synonyms: (s)-6-amino-4-(2'-fluoro-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol

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Chemical information

Composition
Formula: C24H20F4N4O / Number of atoms: 53 / Formula weight: 456.435 / Formal charge: 0
Others

5xms

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8B3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XMS
History
Create componentMay 25, 2017
Initial releaseNov 29, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3F)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4ccccc4F)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C24H20F4N4O/c1-12(2)23(18(11-29)21(30)33-22-20(23)13(3)31-32-22)15-8-14(9-16(10-15)24(26,27)28)17-6-4-5-7-19(17)25/h4-10,12H,30H2,1-3H3,(H,31,32)/t23-/m0/s1

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InChIKey

InChI 1.03ODGVACPFBGBPRF-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-5xms:
Plasmodium vivax SHMT bound with PLP-glycine and GS498

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