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- ChemComp-RTT: (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: RTT
NameName: (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-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]spiro[3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-15,1'-cyclopropane]-4,11,14,17-tetrone

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Chemical information

Composition
Formula: C37H47N3O8 / Number of atoms: 95 / Formula weight: 661.784 / Formal charge: 0
Others

7aou

Type: non-polymer / PDB classification: HETAIN / Three letter code: RTT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AOU
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)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(=O)NC4(CC4)C(=O)NC(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](NC(=O)C4(CC4)NC(=O)COc5cccc2c5)C6CCCCC6)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OCC(=O)NC4(CC4)C(=O)N[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6

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InChI

InChI 1.03InChI=1S/C37H47N3O8/c1-45-30-17-15-24(21-31(30)46-2)14-16-29-26-11-8-12-27(22-26)47-23-32(41)39-37(18-19-37)36(44)38-33(25-9-4-3-5-10-25)34(42)40-20-7-6-13-28(40)35(43)48-29/h8,11-12,15,17,21-22,25,28-29,33H,3-7,9-10,13-14,16,18-20,23H2,1-2H3,(H,38,44)(H,39,41)/t28-,29+,33+/m0/s1

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InChIKey

InChI 1.03LGCJCGBJDQHKRA-FISMMAAMSA-N

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PDB entries

Showing all 1 items

PDB-7aou:
The Fk1 domain of FKBP51 in complex with (2'R,5'S,12'R)-12'-cyclohexyl-2'-[2-(3,4-dimethoxyphenyl)ethyl]-3',19'-dioxa-10',13',16'-triazaspiro[cyclopropane-1,15'- tricyclo[18.3.1.0-5,10]tetracosane]-1'(24'),20',22'-triene-4',11',14',17'-tetrone

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