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- ChemComp-LKD: 3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKD
NameName: 3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

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Chemical information

Composition
Formula: C29H28ClF2N3O2S / Number of atoms: 66 / Formula weight: 556.066 / Formal charge: 0
Others

6o3c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O3C
History
Create componentFeb 27, 2019
Initial releaseJul 3, 2019
External linksUniChem / ChemSpider / PubChem_TPharma / 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 12.01C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
CACTVS 3.385CN[CH]1CC[CH](CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)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(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4sc5c(F)ccc(F)c5c4Cl
OpenEye OEToolkits 2.0.7CNC1CCC(CC1)N(Cc2cc(ccc2OC)c3ccncc3)C(=O)c4c(c5c(ccc(c5s4)F)F)Cl

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InChI

InChI 1.03InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-

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InChIKey

InChI 1.03YVIFQUJDZSAFKG-MEMLXQNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
OpenEye OEToolkits 2.0.73-chloranyl-4,7-bis(fluoranyl)-~{N}-[(2-methoxy-5-pyridin-4-yl-phenyl)methyl]-~{N}-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-6o3c:
Crystal structure of active Smoothened bound to SAG21k, cholesterol, and NbSmo8

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