8R9

[[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

Created:	2021-12-24
Last modified:	2022-12-28

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1 entries where 8R9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	4
Bond Count	49
Aromatic Bond Count	6

2D diagram of 8R9

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Chemical Component Summary
Name	[[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate
Systematic Name (OpenEye OEToolkits)	[[(3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate
Formula	C₁₅ H₁₉ N₃ O₁₀ S
Molecular Weight	433.39
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO[S](O)(=O)=O)OC1=NOC(=O)Nc2ccccc2
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)OC/1=N/OC(=O)Nc2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H19N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-/m1/s1
InChIKey	InChI	1.03	CQRQAZDSYYFJGD-FDYHWXHSSA-N

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.