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- ChemComp-8UC: (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8UC
NameName: (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile

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Chemical information

Composition
Formula: C23H20FN5O / Number of atoms: 50 / Formula weight: 401.436 / Formal charge: 0
Others

5yg3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YG3
History
Create componentSep 26, 2017
Initial releaseJun 6, 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 3.385Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc2OC(=C(C#N)[C@]3(c4cc(cc(F)c4CC3(C)C)c5ccncc5)c12)N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)c5ccncc5)C#N)N

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InChI

InChI 1.03InChI=1S/C23H20FN5O/c1-12-19-21(29-28-12)30-20(26)17(11-25)23(19)16-8-14(13-4-6-27-7-5-13)9-18(24)15(16)10-22(23,2)3/h4-9H,10,26H2,1-3H3,(H,28,29)/t23-/m1/s1

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InChIKey

InChI 1.03QSHPRVNBDFMPTJ-HSZRJFAPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile

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PDB entries

Showing all 1 items

PDB-5yg3:
Plasmodium vivax SHMT bound with PLP-glycine and S-GS834

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