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- ChemComp-SG8: 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(p... -

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Basic information

EntryDatabase: PDB chemical components / ID: SG8
NameName: 3-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C28H26ClF2N3OS / Number of atoms: 62 / Formula weight: 526.04 / Formal charge: 0
Others

4qin

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SG8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QIN
History
Create componentJun 19, 2014
Initial releaseJul 23, 2014
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 12.01Fc1ccc(F)c2sc(c(Cl)c12)C(=O)N(C3CCC(NC)CC3)Cc5cccc(c4ccncc4)c5
CACTVS 3.385CN[CH]1CC[CH](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 1.7.6CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl

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SMILES CANONICAL

CACTVS 3.385CN[C@H]1CC[C@@H](CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 1.7.6CNC1CCC(CC1)N(Cc2cccc(c2)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl

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InChI

InChI 1.03InChI=1S/C28H26ClF2N3OS/c1-32-20-5-7-21(8-6-20)34(16-17-3-2-4-19(15-17)18-11-13-33-14-12-18)28(35)27-25(29)24-22(30)9-10-23(31)26(24)36-27/h2-4,9-15,20-21,32H,5-8,16H2,1H3/t20-,21-

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InChIKey

InChI 1.03RXZDWPYJFCAZCW-MEMLXQNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-4,7-difluoro-N-[trans-4-(methylamino)cyclohexyl]-N-[3-(pyridin-4-yl)benzyl]-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 1.7.63-chloranyl-4,7-bis(fluoranyl)-N-[4-(methylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4qin:
Structure of the human smoothened receptor in complex with SAG1.5

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