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- ChemComp-QTY: N-[[1-[(3S,3aR,6S,6aR)-6-[4-[[[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymet... -

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Basic information

EntryDatabase: PDB chemical components / ID: QTY
NameName: N-[[1-[(3S,3aR,6S,6aR)-6-[4-[[[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3a,5,6,6a- ...Name: N-[[1-[(3S,3aR,6S,6aR)-6-[4-[[[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-N'-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanediamide

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Chemical information

Composition
Formula: C32H48N10O16 / Number of atoms: 106 / Formula weight: 828.781 / Formal charge: 0
Others

6vav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QTY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VAV
History
Create componentDec 20, 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 12.01C1(C(C(O)C(O)C(O1)CO)O)NC(=O)CCC(NCc2nnn(c2)C3COC6C3OCC6n4nnc(c4)CNC(=O)CCC(NC5OC(CO)C(C(C5O)O)O)=O)=O
CACTVS 3.385OC[CH]1O[CH](NC(=O)CCC(=O)NCc2cn(nn2)[CH]3CO[CH]4[CH](CO[CH]34)n5cc(CNC(=O)CCC(=O)N[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1c(nnn1C2COC3C2OCC3n4cc(nn4)CNC(=O)CCC(=O)NC5C(C(C(C(O5)CO)O)O)O)CNC(=O)CCC(=O)NC6C(C(C(C(O6)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)CCC(=O)NCc2cn(nn2)[C@H]3CO[C@@H]4[C@H](CO[C@H]34)n5cc(CNC(=O)CCC(=O)N[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)nn5)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.6c1c(nnn1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n4cc(nn4)CNC(=O)CCC(=O)N[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)CNC(=O)CCC(=O)N[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C32H48N10O16/c43-9-17-23(49)25(51)27(53)31(57-17)35-21(47)3-1-19(45)33-5-13-7-41(39-37-13)15-11-55-30-16(12-56-29(15)30)42-8-14(38-40-42)6-34-20(46)2-4-22(48)36-32-28(54)26(52)24(50)18(10-44)58-32/h7-8,15-18,23-32,43-44,49-54H,1-6,9-12H2,(H,33,45)(H,34,46)(H,35,47)(H,36,48)/t15-,16-,17+,18+,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

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InChIKey

InChI 1.03WUNJKQMXDITVGU-ADJUJXGJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~,N~1'~-[(3S,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diylbis(1H-1,2,3-triazole-1,4-diylmethanediyl)]bis{N~4~-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]butanediamide} (non-preferred name)
OpenEye OEToolkits 1.7.6N-[[1-[(3S,3aR,6S,6aR)-6-[4-[[[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-4-oxidanylidene-butanoyl]amino]methyl]-1,2,3-triazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1,2,3-triazol-4-yl]methyl]-N'-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]butanediamide

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PDB entries

Showing all 1 items

PDB-6vav:
Peanut lectin complexed with divalent N-beta-D-galactopyranosyl-L-succinamoyl derivative (diNGS)

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