JCD

2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid

Created:	2018-08-29
Last modified:	2019-09-04

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1 entries where JCD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	5
Bond Count	57
Aromatic Bond Count	12

2D diagram of JCD

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Chemical Component Summary
Name	2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]-5-nitro-benzoic acid
Formula	C₂₁ H₂₂ N₂ O₁₀
Molecular Weight	462.407
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-]
SMILES	CACTVS	3.385	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)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]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1Oc2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)CO)O)O
InChI	InChI	1.03	InChI=1S/C21H22N2O10/c1-10(25)22-17-19(27)18(26)16(9-24)33-21(17)32-15-5-3-2-4-14(15)11-6-12(20(28)29)8-13(7-11)23(30)31/h2-8,16-19,21,24,26-27H,9H2,1H3,(H,22,25)(H,28,29)/t16-,17-,18+,19-,21-/m1/s1
InChIKey	InChI	1.03	MUERTXQUUVQXJH-GQUPQBGVSA-N

Related Resource References

Resource Name	Reference
PubChem	139030265

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.