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- ChemComp-MRV: 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: MRV
NameName: 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide

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Chemical information

Composition
Formula: C29H41F2N5O / Number of atoms: 78 / Formula weight: 513.666 / Formal charge: 0
Others

4mbs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MRV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MBS
History
Create componentSep 5, 2013
Initial releaseSep 11, 2013
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 12.01FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5
CACTVS 3.385CC(C)c1nnc(C)n1C2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nnc(C)n1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccccc5
OpenEye OEToolkits 1.7.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccccc4)NC(=O)C5CCC(CC5)(F)F)C(C)C

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InChI

InChI 1.03InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1

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InChIKey

InChI 1.03GSNHKUDZZFZSJB-QYOOZWMWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide
OpenEye OEToolkits 1.7.64,4-bis(fluoranyl)-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4mbs:
Crystal Structure of the CCR5 Chemokine Receptor

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