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- ChemComp-N05: 3-[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: N05
NameName: 3-[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]piperidin-4-yl]propanoic acid

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Chemical information

Composition
Formula: C25H30FN5O3 / Number of atoms: 64 / Formula weight: 467.536 / Formal charge: 0
Others

5yg2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N05 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YG2
History
Create componentSep 26, 2017
Initial releaseJun 6, 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(F)cc(c2)N3CCC(CC3)CCC(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)CCC(=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)CCC(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)CCC(=O)O)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1

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InChIKey

InChI 1.03MARQRCANXIMJDC-VWLOTQADSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[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]piperidin-4-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5yg2:
Plasmodium vivax SHMT bound with PLP-glycine and GS705

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