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- ChemComp-690: 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 690
NameName: 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

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Chemical information

Composition
Formula: C29H28BFN2O6S / Number of atoms: 68 / Formula weight: 562.417 / Formal charge: 0
Others

4kb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 690 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KB7
History
Create componentApr 26, 2013
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / 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=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C
CACTVS 3.370CNC(=O)c1c(oc2cc(N(CC[CH]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
OpenEye OEToolkits 1.7.6B1(c2ccccc2C(O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O

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SMILES CANONICAL

CACTVS 3.370CNC(=O)c1c(oc2cc(N(CC[C@H]3OB(O)c4ccccc34)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
OpenEye OEToolkits 1.7.6B1(c2ccccc2[C@H](O1)CCN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)O

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InChI

InChI 1.03InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1

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InChIKey

InChI 1.03NPAMWFMDBHAIAJ-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.015-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.7.65-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[methylsulfonyl-[2-[(3R)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethyl]amino]-1-benzofuran-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4kb7:
HCV NS5B GT1B N316Y with CMPD 32

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