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- ChemComp-H5O: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: H5O
NameName: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol

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Chemical information

Composition
Formula: C26H27F3N8O6S / Number of atoms: 71 / Formula weight: 636.603 / Formal charge: 0
Others

7df5

Type: non-polymer / PDB classification: HETAIN / Three letter code: H5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DF5
History
Create componentNov 13, 2020
Initial releaseJun 23, 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 3.385CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[CH]4COC[CH]([CH]4O)n5cc(nn5)c6cncnc6
OpenEye OEToolkits 2.0.7COC1C(C(C(OC1SC2COCC(C2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1[C@@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3cc(F)c(F)c(F)c3)S[C@@H]4COC[C@@H]([C@H]4O)n5cc(nn5)c6cncnc6
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@H]([C@H]([C@H](O[C@H]1S[C@@H]2COC[C@@H]([C@H]2O)n3cc(nn3)c4cncnc4)CO)O)n5cc(nn5)c6cc(c(c(c6)F)F)F

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InChI

InChI 1.03InChI=1S/C26H27F3N8O6S/c1-41-25-22(37-7-16(32-35-37)12-2-14(27)21(29)15(28)3-12)24(40)19(8-38)43-26(25)44-20-10-42-9-18(23(20)39)36-6-17(33-34-36)13-4-30-11-31-5-13/h2-7,11,18-20,22-26,38-40H,8-10H2,1H3/t18-,19+,20+,22-,23+,24-,25+,26-/m0/s1

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InChIKey

InChI 1.03XUWUKOCAMCFANQ-COQUQQDQSA-N

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PDB entries

Showing all 2 items

PDB-7df5:
Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor

PDB-7df6:
Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor

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