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- ChemComp-8A0: (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8A0
NameName: (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
Synonyms: (s)-6-amino-4-isopropyl-3 methyl-4-(2'-methyl-5-(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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Chemical information

Composition
Formula: C25H23F3N4O / Number of atoms: 56 / Formula weight: 452.472 / Formal charge: 0
Others

5xmu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8A0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XMU
History
Create componentMay 25, 2017
Initial releaseNov 29, 2017
Modify synonymsMar 13, 2021
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)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cc(cc(c2)C(F)(F)F)C3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccccc3C)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1ccccc1c2cc(cc(c2)C(F)(F)F)[C@@]3(c4c([nH]nc4OC(=C3C#N)N)C)C(C)C

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InChI

InChI 1.03InChI=1S/C25H23F3N4O/c1-13(2)24(20(12-29)22(30)33-23-21(24)15(4)31-32-23)17-9-16(10-18(11-17)25(26,27)28)19-8-6-5-7-14(19)3/h5-11,13H,30H2,1-4H3,(H,31,32)/t24-/m0/s1

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InChIKey

InChI 1.03UBSNISIBQUMDAM-DEOSSOPVSA-N

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PDB entries

Showing all 1 items

PDB-5xmu:
Plasmodium vivax SHMT bound with PLP-glycine and GS363

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