U1B

4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde

Created:	2021-01-17
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where U1B is found as a standalone ligand1 entries where U1B is covalently linked to polymer or other heterogen groups

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 U1B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
Synonyms	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde; 3-(3-hydroxypiperidin-1-yl)-4-nitrobenzaldehyde
Systematic Name (OpenEye OEToolkits)	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
Formula	C₁₂ H₁₄ N₂ O₄
Molecular Weight	250.251
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=O)N2CCCC(C2)O)N(=O)=O
Canonical SMILES	CACTVS	3.385	O[C@H]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=O)N2CCC[C@@H](C2)O)N(=O)=O
InChI	InChI	1.03	InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1
InChIKey	InChI	1.03	GGOBRMGVXJGMTC-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	155921289

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.