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- ChemComp-S3W: N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: S3W
NameName: N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide

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Chemical information

Composition
Formula: C20H33N5O12 / Number of atoms: 70 / Formula weight: 535.502 / Formal charge: 0
Others

6vaw

Type: non-polymer / PDB classification: HETAIN / Three letter code: S3W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VAW
History
Create componentDec 18, 2019
Initial releaseOct 28, 2020
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

ACDLabs 12.01n2c(CNC(CCC(NC1C(C(C(O)C(CO)O1)O)O)=O)=O)cn(n2)CC3C(O)C(C(C(OC)O3)O)O
CACTVS 3.385CO[CH]1O[CH](Cn2cc(CNC(=O)CCC(=O)N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)Cn2cc(nn2)CNC(=O)CCC(=O)NC3C(C(C(C(O3)CO)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@H]1O[C@H](Cn2cc(CNC(=O)CCC(=O)N[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Cn2cc(nn2)CNC(=O)CCC(=O)N[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C20H33N5O12/c1-35-20-18(34)16(32)13(29)9(37-20)6-25-5-8(23-24-25)4-21-11(27)2-3-12(28)22-19-17(33)15(31)14(30)10(7-26)36-19/h5,9-10,13-20,26,29-34H,2-4,6-7H2,1H3,(H,21,27)(H,22,28)/t9-,10+,13-,14+,15+,16+,17-,18-,19-,20+/m1/s1

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InChIKey

InChI 1.03ZVODTTTYSJJUKY-SRYZRXLVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-N'-[(1-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]butanediamide (non-preferred name)
OpenEye OEToolkits 2.0.7~{N}'-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-~{N}-[[1-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]butanediamide

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PDB entries

Showing all 1 items

PDB-6vaw:
Peanut lectin complexed with N-beta-D-galactopyranosyl-L-succinamoyl derivative (NGS)

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