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- ChemComp-K4M: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: K4M
NameName: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid

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Chemical information

Composition
Formula: C27H21BF2N4O4 / Number of atoms: 59 / Formula weight: 514.288 / Formal charge: 0
Others

6mvq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K4M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MVQ
History
Create componentOct 29, 2018
Initial releaseSep 4, 2019
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F
CACTVS 3.385CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
OpenEye OEToolkits 2.0.6B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O

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InChI

InChI 1.03InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)

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InChIKey

InChI 1.03JILXKKKBOFQHHM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
OpenEye OEToolkits 2.0.6[4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluoranyl-phenyl]boronic acid

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PDB entries

Showing all 1 items

PDB-6mvq:
HCV NS5B 1b N316 bound to Compound 31

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