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- ChemComp-T58: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11... -

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Basic information

EntryDatabase: PDB chemical components / ID: T58
NameName: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-25,26-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.3.1.113,17.04,9]nonacosa-1(27),13(29),14,16,20,24(28),25-heptaene-3,10-dione

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Chemical information

Composition
Formula: C43H53NO9 / Number of atoms: 106 / Formula weight: 727.882 / Formal charge: 0
Others

7b9z

Type: non-polymer / PDB classification: HETAIN / Three letter code: T58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B9Z
History
Create componentDec 15, 2020
Initial releaseMar 17, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OC)c(OCC=CCOc6cccc2c6)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC=CCOc4cc(cc(c4OC)OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C4CCCCC4)c5cc(OC)c(OC)c(OC/C=C/COc6cccc2c6)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC/C=C/COc4cc(cc(c4OC)OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6

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InChI

InChI 1.03InChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1

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InChIKey

InChI 1.03NDUCBUBAJQQVOX-YBMMQTEXSA-N

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PDB entries

Showing all 1 items

PDB-7b9z:
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 35-(E)

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