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- ChemComp-425: 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: 425
NameName: 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol- ...Name: 2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid

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Chemical information

Composition
Formula: C51H81N13O27 / Number of atoms: 172 / Formula weight: 1308.26 / Formal charge: 0
Others

4xqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 425 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XQB
History
Create componentJan 19, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OCCc2nnn(c2)CCN(CCn3nnc(c3)CCOC4(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)CCOC6(OC(C(NC(=O)C)C(O)C6)C(O)C(O)CO)C(=O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](OCCc2cn(CCN(CCn3cc(CCO[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)nn3)CCn5cc(CCO[C]6(C[CH](O)[CH](NC(C)=O)[CH](O6)[CH](O)[CH](O)CO)C(O)=O)nn5)nn2)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCCc2cn(nn2)CCN(CCn3cc(nn3)CCOC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc(nn5)CCOC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCCc2cn(CCN(CCn3cc(CCO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)nn3)CCn5cc(CCO[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)nn5)nn2)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCCc2cn(nn2)CCN(CCn3cc(nn3)CCO[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc(nn5)CCO[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C51H81N13O27/c1-25(68)52-37-31(71)16-49(46(80)81,89-43(37)40(77)34(74)22-65)86-13-4-28-19-62(58-55-28)10-7-61(8-11-63-20-29(56-59-63)5-14-87-50(47(82)83)17-32(72)38(53-26(2)69)44(90-50)41(78)35(75)23-66)9-12-64-21-30(57-60-64)6-15-88-51(48(84)85)18-33(73)39(54-27(3)70)45(91-51)42(79)36(76)24-67/h19-21,31-45,65-67,71-79H,4-18,22-24H2,1-3H3,(H,52,68)(H,53,69)(H,54,70)(H,80,81)(H,82,83)(H,84,85)/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,49+,50+,51+/m0/s1

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InChIKey

InChI 1.03BLJKNJLUKOGWGY-UYSYNVRDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosidonic acid
OpenEye OEToolkits 1.9.2(2R,4S,5R,6R)-5-acetamido-2-[2-[1-[2-[bis[2-[4-[2-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxyethyl]-1,2,3-triazol-1-yl]ethyl]amino]ethyl]-1,2,3-triazol-4-yl]ethoxy]-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4xqb:
CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0461

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