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- ChemComp-635: 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropox... -

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Basic information

EntryDatabase: PDB chemical components / ID: 635
NameName: 1-methylethyl 8-fluoro-1,1-dimethyl-3-{[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl}-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

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Chemical information

Composition
Formula: C32H38FN3O5 / Number of atoms: 79 / Formula weight: 563.66 / Formal charge: 0
Others

3l1b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 635 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L1B
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
OpenEye OEToolkits 1.7.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2ccc(c3)F)(C)C)C(=O)c4ccc(cc4)OCCCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.352CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3cc(F)ccc23)C(=O)c4ccc(OCCCN5CCOCC5)cc4
OpenEye OEToolkits 1.7.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2ccc(c3)F)(C)C)C(=O)c4ccc(cc4)OCCCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C32H38FN3O5/c1-21(2)41-31(38)26-19-36(20-32(3,4)28-25-11-8-23(33)18-27(25)34-29(26)28)30(37)22-6-9-24(10-7-22)40-15-5-12-35-13-16-39-17-14-35/h6-11,18-19,21,34H,5,12-17,20H2,1-4H3

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InChIKey

InChI 1.03PIVQVFFIZHFKHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1propan-2-yl 8-fluoro-1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)phenyl]carbonyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

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PDB entries

Showing all 1 items

PDB-3l1b:
Complex Structure of FXR Ligand-binding domain with a tetrahydroazepinoindole compound

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