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- ChemComp-NO8: (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NO8
NameName: (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl] ...Name: (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C33H55N9O14 / Number of atoms: 111 / Formula weight: 801.842 / Formal charge: 0
Others

6tnp

Type: non-polymer / PDB classification: HETAIN / Three letter code: NO8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TNP
History
Create componentDec 9, 2019
Initial releaseNov 18, 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

CACTVS 3.385C[CH](N)C(=O)N1CCC[CH]1C(=O)NCC(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](C)C(=O)N3CCC[CH]3C(N)=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(C)C(=O)N1CCCC1C(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C2CCCN2C(=O)C(C)N)OC3C(C(C(C(O3)CO)O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(N)=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C33H55N9O14/c1-14(34)31(53)42-10-6-8-20(42)29(51)36-11-22(46)39-18(12-43)28(50)40-23(30(52)37-15(2)32(54)41-9-5-7-19(41)27(35)49)16(3)55-33-24(38-17(4)45)26(48)25(47)21(13-44)56-33/h14-16,18-21,23-26,33,43-44,47-48H,5-13,34H2,1-4H3,(H2,35,49)(H,36,51)(H,37,52)(H,38,45)(H,39,46)(H,40,50)/t14-,15-,16+,18-,19-,20-,21+,23-,24+,25-,26+,33-/m0/s1

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InChIKey

InChI 1.03SQMBDAVTEXMIPT-PEECNIKTSA-N

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PDB entries

Showing all 1 items

PDB-6tnp:
Crystal structure of the ScFv-5E5 in complex with a Tn glycopeptide

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