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- ChemComp-FXR: 6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: FXR
NameName: 6-azanyl-11-methyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide

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Chemical information

Composition
Formula: C19H16N6O2 / Number of atoms: 43 / Formula weight: 360.369 / Formal charge: 0
Others

7c92

Type: non-polymer / PDB classification: HETAIN / Three letter code: FXR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7C92
History
Create componentJul 5, 2020
Initial releaseJun 9, 2021
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=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NCc4cccnc4)C2=O

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SMILES CANONICAL

CACTVS 3.385CC1=CC=CN2C(=O)c3cc(c(N)nc3N=C12)C(=O)NCc4cccnc4
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc(c(n3)N)C(=O)NCc4cccnc4)C2=O

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InChI

InChI 1.03InChI=1S/C19H16N6O2/c1-11-4-3-7-25-17(11)24-16-14(19(25)27)8-13(15(20)23-16)18(26)22-10-12-5-2-6-21-9-12/h2-9H,10H2,1H3,(H2,20,23)(H,22,26)

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InChIKey

InChI 1.03FDRSMDXOIMNVLE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7c92:
Structure of Serratia marcescens chitinase B complexed with compound 6k

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