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- ChemComp-A4X: 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: A4X
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]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C27H39F2N5OS / Number of atoms: 75 / Formula weight: 519.693 / Formal charge: 0
Others

6aky

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AKY
History
Create componentSep 19, 2018
Initial releaseOct 24, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / SureChEMBL / 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 12.01c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
CACTVS 3.385CC(C)c1nnc(C)n1[CH]2C[CH]3CC[CH](C2)N3CC[CH](NC(=O)C4CCC(F)(F)CC4)c5cscc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2CC3CCC(C2)N3CCC(c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nnc(C)n1[C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5cscc5
OpenEye OEToolkits 2.0.6Cc1nnc(n1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](c4ccsc4)NC(=O)C5CCC(CC5)(F)F)C(C)C

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InChI

InChI 1.03InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1

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InChIKey

InChI 1.03KESMRFWRGXZDEF-KIHHCIJBSA-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]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
OpenEye OEToolkits 2.0.64,4-bis(fluoranyl)-~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-3-yl-propyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-6aky:
The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 34

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