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- ChemComp-8UR: 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8UR
NameName: 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid

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Chemical information

Composition
Formula: C25H28F3N5O3 / Number of atoms: 64 / Formula weight: 503.517 / Formal charge: 0
Others

5yg0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YG0
History
Create componentSep 26, 2017
Initial releaseSep 26, 2018
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)N3CCC(CC3)CC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)N4CCC(CC4)CC(=O)O)C(F)(F)F)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)N3CCC(CC3)CC(O)=O)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)N4CCC(CC4)CC(=O)O)C(F)(F)F)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C25H28F3N5O3/c1-13(2)24(19(12-29)22(30)36-23-21(24)14(3)31-32-23)16-9-17(25(26,27)28)11-18(10-16)33-6-4-15(5-7-33)8-20(34)35/h9-11,13,15H,4-8,30H2,1-3H3,(H,31,32)(H,34,35)/t24-/m0/s1

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InChIKey

InChI 1.03UHPFIFHQJWKZHI-DEOSSOPVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid

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PDB entries

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PDB-5yg0:
Plasmodium vivax SHMT bound with PLP-glycine and GS657

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