JC4

2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid

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

Find Related PDB Entry
1 entries where JC4 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	5
Bond Count	51
Aromatic Bond Count	12

2D diagram of JC4

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]-5-nitro-benzoic acid
Formula	C₁₉ H₁₉ N O₁₀
Molecular Weight	421.355
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
SMILES	CACTVS	3.385	OC[CH]1O[CH](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
InChIKey	InChI	1.03	GCARVRRYRBFOAI-DIKXUDHVSA-N

Related Resource References

Resource Name	Reference
PubChem	139030264

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.