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- ChemComp-RTQ: (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: RTQ
NameName: (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone
Synonyms: (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone

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Chemical information

Composition
Formula: C35H45N3O8 / Number of atoms: 91 / Formula weight: 635.747 / Formal charge: 0
Others

7aot

Type: non-polymer / PDB classification: HETAIN / Three letter code: RTQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AOT
History
Create componentOct 20, 2020
Modify synonymsMar 13, 2021
Initial releaseApr 21, 2021
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 3.385COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NCC(=O)NC(C(=O)N4CCCCC4C(=O)O2)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCC(=O)NCC(=O)N[C@@H](C(=O)N4CCCC[C@H]4C(=O)O2)C5CCCCC5

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InChI

InChI 1.03InChI=1S/C35H45N3O8/c1-43-29-17-15-23(19-30(29)44-2)14-16-28-25-11-8-12-26(20-25)45-22-32(40)36-21-31(39)37-33(24-9-4-3-5-10-24)34(41)38-18-7-6-13-27(38)35(42)46-28/h8,11-12,15,17,19-20,24,27-28,33H,3-7,9-10,13-14,16,18,21-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28+,33+/m0/s1

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InChIKey

InChI 1.03HNHRFUYYWJLKLT-QSOCVKKASA-N

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PDB entries

Showing all 1 items

PDB-7aot:
The Fk1 domain of FKBP51 in complex with (2R,5S,12R)-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0-5,10]tetracosa- 1(24),20,22-triene-4,11,14,17-tetrone

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