JNW

2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid

Created:	2019-03-13
Last modified:	2019-08-07

Find Related PDB Entry
1 entries where JNW 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	32
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	6

2D diagram of JNW

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]carbamoyl]benzoic acid
Formula	C₁₃ H₁₂ N₂ O₅
Molecular Weight	276.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccccc1C(=O)N[CH]2CCC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)NC2CCC(=O)NC2=O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccccc1C(=O)N[C@H]2CCC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)N[C@H]2CCC(=O)NC2=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H12N2O5/c16-10-6-5-9(12(18)15-10)14-11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6H2,(H,14,17)(H,19,20)(H,15,16,18)/t9-/m0/s1
InChIKey	InChI	1.03	QTUSGYNZYGYXIN-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	134280

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.