ZIE

4-nitrophenyl 2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranoside

Created:	2023-03-13
Last modified:	2023-05-24

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1 entries where ZIE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	10
Bond Count	71
Aromatic Bond Count	6

2D diagram of ZIE

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Chemical Component Summary
Name	4-nitrophenyl 2-acetamido-4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-beta-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
Formula	C₂₂ H₃₁ N₃ O₁₃
Molecular Weight	545.494
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)NC1C(O)C(O)C(CO)OC1OC1C(CO)OC(Oc2ccc(cc2)[N+]([O-])=O)C(NC(C)=O)C1O
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O
InChI	InChI	1.06	InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1
InChIKey	InChI	1.06	HWBFEVWOQMUQIE-MVEDJEFUSA-N

Related Resource References

Resource Name	Reference
PubChem	10907699

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.