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- ChemComp-423: (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 423
NameName: (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4- ...Name: (1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (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: C48H75N13O27 / Number of atoms: 163 / Formula weight: 1266.18 / Formal charge: 0
Others

4xqa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 423 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XQA
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)OCc2nnn(c2)CCN(CCn3nnc(c3)COC4(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C4)C(=O)O)CCn5nnc(c5)COC6(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](OCc2cn(CCN(CCn3cc(CO[C]4(C[CH](O)[CH](NC(C)=O)[CH](O4)[CH](O)[CH](O)CO)C(O)=O)nn3)CCn5cc(CO[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)OCc2cn(nn2)CCN(CCn3cc(nn3)COC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCn5cc(nn5)COC6(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@@](OCc2cn(CCN(CCn3cc(CO[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(CO[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)OCc2cn(nn2)CCN(CCn3cc(nn3)CO[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)CO[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/C48H75N13O27/c1-22(65)49-34-28(68)10-46(43(77)78,86-40(34)37(74)31(71)16-62)83-19-25-13-59(55-52-25)7-4-58(5-8-60-14-26(53-56-60)20-84-47(44(79)80)11-29(69)35(50-23(2)66)41(87-47)38(75)32(72)17-63)6-9-61-15-27(54-57-61)21-85-48(45(81)82)12-30(70)36(51-24(3)67)42(88-48)39(76)33(73)18-64/h13-15,28-42,62-64,68-76H,4-12,16-21H2,1-3H3,(H,49,65)(H,50,66)(H,51,67)(H,77,78)(H,79,80)(H,81,82)/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,46+,47+,48+/m0/s1

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InChIKey

InChI 1.03NXVFRYOOZMIHRF-CLUKRANESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-{2-[bis(2-{4-[({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)methyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)methyl (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-[[1-[2-[bis[2-[4-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethyl]amino]ethyl]-1,2,3-triazol-4-yl]methoxy]-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-4xqa:
CRYSTAL STRUCTURE OF AD37 FIBER KNOB IN COMPLEX WITH TRIVALENT SIALIC ACID INHIBITOR ME0462

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