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- ChemComp-QE9: (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QE9
NameName: (2~{S},4~{R})-~{N}-[[2-(2-methoxyethoxy)-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{R})-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C28H36N4O6S / Number of atoms: 75 / Formula weight: 556.674 / Formal charge: 0
Others

8bdm

Type: non-polymer / PDB classification: HETAIN / Three letter code: QE9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8BDM
History
Create componentOct 26, 2022
Initial releaseFeb 15, 2023
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 3.385COCCOc1cc(ccc1CNC(=O)[CH]2C[CH](O)CN2C(=O)[CH](C(C)C)c3onc(C)c3)c4scnc4C
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)C(C(C)C)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O

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SMILES CANONICAL

CACTVS 3.385COCCOc1cc(ccc1CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)c3onc(C)c3)c4scnc4C
OpenEye OEToolkits 3.1.0.0Cc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3OCCOC)c4c(ncs4)C)O

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InChI

InChI 1.06InChI=1S/C28H36N4O6S/c1-16(2)25(24-10-17(3)31-38-24)28(35)32-14-21(33)12-22(32)27(34)29-13-20-7-6-19(26-18(4)30-15-39-26)11-23(20)37-9-8-36-5/h6-7,10-11,15-16,21-22,25,33H,8-9,12-14H2,1-5H3,(H,29,34)/t21-,22+,25-/m1/s1

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InChIKey

InChI 1.06WWEGKLBXPISXSU-OTNCWRBYSA-N

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PDB entries

Showing all 1 items

PDB-8bdm:
VCB in complex with compound 26

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