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- ChemComp-VYQ: (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino... -

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Basic information

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

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Chemical information

Composition
Formula: C28H37FN4O4S / Number of atoms: 75 / Formula weight: 544.681 / Formal charge: 0
Others

8cqk

Type: non-polymer / PDB classification: HETAIN / Three letter code: VYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CQK
History
Create componentApr 13, 2023
Initial releaseSep 27, 2023
External linksUniChem / ChemSpider / SureChEMBL / 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 3.385C[CH](NC(=O)[CH]1C[CH](O)CN1C(=O)[CH](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C(C)NC(=O)C2CC(CN2C(=O)C(C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c3ccc(cc3C)c4scnc4C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1[C@H](C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)C3(CC3)F)O)c4c(ncs4)C

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InChI

InChI 1.06InChI=1S/C28H37FN4O4S/c1-15-11-18(22-17(3)30-14-38-22)7-8-20(15)16(2)31-24(35)21-12-19(34)13-33(21)25(36)23(27(4,5)6)32-26(37)28(29)9-10-28/h7-8,11,14,16,19,21,23,34H,9-10,12-13H2,1-6H3,(H,31,35)(H,32,37)/t16-,19+,21-,23+/m0/s1

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InChIKey

InChI 1.06NBHYPBDUODSQHJ-DTPUHQDNSA-N

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PDB entries

Showing all 1 items

PDB-8cqk:
pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-Fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(2-methyl-4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide (Compound 30)

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