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- ChemComp-X5O: denifanstat -

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Basic information

EntryDatabase: PDB chemical components / ID: X5O
NameName: denifanstat
Synonyms: 4-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile

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Chemical information

Composition
Formula: C27H29N5O / Number of atoms: 62 / Formula weight: 439.552 / Formal charge: 0
Others

8eyk

Type: non-polymer / PDB classification: HETAIN / Three letter code: X5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EYK
History
Create componentOct 28, 2022
Initial releaseMay 24, 2023
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

ACDLabs 12.01O=C(c1cc(c2nnc(C)[NH]2)c(cc1C)C1CCC1)N1CCC(CC1)c1ccc(C#N)cc1
CACTVS 3.385Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]c(nn1)c2cc(c(C)cc2C3CCC3)C(=O)N4CCC(CC4)c5ccc(cc5)C#N
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4[nH]c(nn4)C)C5CCC5

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InChI

InChI 1.06InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)

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InChIKey

InChI 1.06BBGOSBDSLYHMRA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{1-[(5M)-4-cyclobutyl-2-methyl-5-(5-methyl-4H-1,2,4-triazol-3-yl)benzene-1-carbonyl]piperidin-4-yl}benzonitrile
OpenEye OEToolkits 2.0.74-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-4~{H}-1,2,4-triazol-3-yl)phenyl]carbonylpiperidin-4-yl]benzenecarbonitrile

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PDB entries

Showing all 2 items

PDB-8eyk:
Atomic model of the core modifying region of human fatty acid synthase in complex with TVB-2640

PDB-8gkc:
Atomic model of the core modifying region of human fatty acid synthase in complex with TVB-2640 - C2 refinement

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