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- ChemComp-8B0: (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8B0
NameName: (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
Synonyms: (s)-6-amino-4-(2'-cyano-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-4-isopropyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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Chemical information

Composition
Formula: C25H20F3N5O / Number of atoms: 54 / Formula weight: 463.454 / Formal charge: 0
Others

5xmt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8B0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XMT
History
Create componentMay 25, 2017
Initial releaseNov 29, 2017
Modify synonymsMar 13, 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 3.385CC(C)[C]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C#N)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)c4ccccc4C#N)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)c3ccccc3C#N)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)c4ccccc4C#N)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C25H20F3N5O/c1-13(2)24(20(12-30)22(31)34-23-21(24)14(3)32-33-23)17-8-16(9-18(10-17)25(26,27)28)19-7-5-4-6-15(19)11-29/h4-10,13H,31H2,1-3H3,(H,32,33)/t24-/m0/s1

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InChIKey

InChI 1.03ZYSRKKYQJKRKDR-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-5xmt:
Plasmodium vivax SHMT bound with PLP-glycine and GS380

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