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

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Basic information

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

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Chemical information

Composition
Formula: C23H26FN5O3 / Number of atoms: 58 / Formula weight: 439.483 / Formal charge: 0
Others

5yfy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YFY
History
Create componentSep 26, 2017
Initial releaseSep 26, 2018
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(F)cc(c2)N3CCC(CC3)C(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)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(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)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1

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InChIKey

InChI 1.03JPUKBKCOTBHVDC-QHCPKHFHSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5yfy:
Plasmodium vivax SHMT bound with PLP-glycine and GS625

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