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- ChemComp-FD9: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FD9
NameName: (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C26H25N5O3 / Number of atoms: 59 / Formula weight: 455.508 / Formal charge: 0
Others

5ajx

Type: non-polymer / PDB classification: HETAIN / Three letter code: FD9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AJX
History
Create componentFeb 27, 2015
Initial releaseApr 22, 2015
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 3.385Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)ccc23
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)C5CCCN5)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1Cn2cc(C#N)c3cc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)ccc23
OpenEye OEToolkits 1.7.6Cc1c(c(on1)C)Cn2cc(c3c2ccc(c3)Oc4ccc(cc4)NC(=O)[C@@H]5CCCN5)C#N

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InChI

InChI 1.03InChI=1S/C26H25N5O3/c1-16-23(17(2)34-30-16)15-31-14-18(13-27)22-12-21(9-10-25(22)31)33-20-7-5-19(6-8-20)29-26(32)24-4-3-11-28-24/h5-10,12,14,24,28H,3-4,11,15H2,1-2H3,(H,29,32)/t24-/m0/s1

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InChIKey

InChI 1.03NDIKFKQBWGMLCA-DEOSSOPVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5ajx:
Human PFKFB3 in complex with an indole inhibitor 3

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