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- ChemComp-33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 33G
NameName: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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Chemical information

Composition
Formula: C25H20FN5O / Number of atoms: 52 / Formula weight: 425.458 / Formal charge: 0
Others

4tn4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TN4
History
Create componentJun 9, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01Fc1cccc(c1)c2cc(C#N)cc(c2)C4(C(C#N)=C(Oc3nnc(c34)C)N)C5CCC5
CACTVS 3.385Cc1[nH]nc2OC(=C(C#N)[C](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N
OpenEye OEToolkits 1.9.2Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc2OC(=C(C#N)[C@](C3CCC3)(c4cc(cc(c4)c5cccc(F)c5)C#N)c12)N
OpenEye OEToolkits 1.9.2Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4cccc(c4)F)C#N)C5CCC5)C#N)N

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InChI

InChI 1.03InChI=1S/C25H20FN5O/c1-14-22-24(31-30-14)32-23(29)21(13-28)25(22,18-5-3-6-18)19-9-15(12-27)8-17(10-19)16-4-2-7-20(26)11-16/h2,4,7-11,18H,3,5-6,29H2,1H3,(H,30,31)/t25-/m0/s1

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InChIKey

InChI 1.03NKFOCXNKTOVVHH-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
OpenEye OEToolkits 1.9.2(4S)-6-azanyl-4-[3-cyano-5-(3-fluorophenyl)phenyl]-4-cyclobutyl-3-methyl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4tn4:
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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