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- ChemComp-T5H: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25... -

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Basic information

EntryDatabase: PDB chemical components / ID: T5H
NameName: 2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-20,21-dihydroxy-25,28-dimethoxy-11,18,23-trioxa-4-azatetracyclo[22.2.2.113,17.04,9]nonacosa-1(26),13(29),14,16,24,27-hexaene-3,10-dione

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Chemical information

Composition
Formula: C43H55NO11 / Number of atoms: 110 / Formula weight: 761.897 / Formal charge: 0
Others

7ba0

Type: non-polymer / PDB classification: HETAIN / Three letter code: T5H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BA0
History
Create componentDec 15, 2020
Initial releaseMar 17, 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](C4CCCCC4)c5cc(OC)c(OC[CH](O)[CH](O)COc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC2c3cccc(c3)OCC(C(COc4c(cc(cc4OC)C(C(=O)N5CCCCC5C(=O)O2)C6CCCCC6)OC)O)O

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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@H](O)[C@H](O)COc6cccc2c6)c(OC)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@@H]2c3cccc(c3)OC[C@H]([C@H](COc4c(cc(cc4OC)[C@@H](C(=O)N5CCCC[C@H]5C(=O)O2)C6CCCCC6)OC)O)O

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InChI

InChI 1.03InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-41-38(51-3)23-30(24-39(41)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34-,35+,40-/m0/s1

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InChIKey

InChI 1.03PBDSFPLSNACCRE-SWQWFPQGSA-N

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PDB entries

Showing all 1 items

PDB-7ba0:
Structure of the FKBP51FK1 domain in complex with the macrocyclic SAFit analogue 63

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