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- ChemComp-7BQ: (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7BQ
NameName: (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino) ...Name: (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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Chemical information

Composition
Formula: C32H46N6O15 / Number of atoms: 99 / Formula weight: 754.739 / Formal charge: 0
Others

5lzi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7BQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LZI
History
Create componentSep 29, 2016
Initial releaseMay 31, 2017
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 3.385CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(C[CH](NC(=O)Cc3ccccc3)C(=O)NCC[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)nn2)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CC(C(=O)NCCC3C(C(C(C(O3)CO)O)O)O)NC(=O)Cc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)C[C@H](C(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)Cc4ccccc4)O

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InChI

InChI 1.03InChI=1S/C32H46N6O15/c1-15(41)34-24-19(42)11-32(31(50)51,53-29(24)25(45)20(43)13-39)38-12-17(36-37-38)10-18(35-23(44)9-16-5-3-2-4-6-16)30(49)33-8-7-21-26(46)28(48)27(47)22(14-40)52-21/h2-6,12,18-22,24-29,39-40,42-43,45-48H,7-11,13-14H2,1H3,(H,33,49)(H,34,41)(H,35,44)(H,50,51)/t18-,19+,20-,21+,22-,24-,25-,26+,27+,28-,29-,32-/m1/s1

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InChIKey

InChI 1.03VJJPXKHAIAQVCK-WOQXIOLNSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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PDB entries

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PDB-5lzi:
Porcine heat-labile enterotoxin R13H in complex with inhibitor MM146

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