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- ChemComp-8UF: 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spi... -

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Basic information

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

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Chemical information

Composition
Formula: C25H28FN5O3 / Number of atoms: 62 / Formula weight: 465.52 / Formal charge: 0
Others

5yg4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8UF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YG4
History
Create componentSep 26, 2017
Initial releaseJun 6, 2018
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Cc1[nH]nc2OC(=C(C#N)[C]3(c4cc(cc(F)c4CC3(C)C)N5CCC(CC5)CC(O)=O)c12)N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)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)N5CCC(CC5)CC(O)=O)c12)N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@]23c4cc(cc(c4CC3(C)C)F)N5CCC(CC5)CC(=O)O)C#N)N

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InChI

InChI 1.03InChI=1S/C25H28FN5O3/c1-13-21-23(30-29-13)34-22(28)18(12-27)25(21)17-9-15(10-19(26)16(17)11-24(25,2)3)31-6-4-14(5-7-31)8-20(32)33/h9-10,14H,4-8,11,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m1/s1

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InChIKey

InChI 1.03IJNFEDVSEBDSHQ-RUZDIDTESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5yg4:
Plasmodium vivax SHMT bound with PLP-glycine and S-GS849

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