4GI

3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate

Created:	2012-08-17
Last modified:	2017-07-05

Find Related PDB Entry
1 entries where 4GI 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	53
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	12

2D diagram of 4GI

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
Systematic Name (OpenEye OEToolkits)	3-pyridin-3-ylpropyl (2S)-1-(3-nitrophenyl)sulfonylpiperidine-2-carboxylate
Formula	C₂₀ H₂₃ N₃ O₆ S
Molecular Weight	433.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(S(N1C(CCCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]([O-])=O
SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[CH]2C(=O)OCCCc3cccnc3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O)OCCCc3cccnc3)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	[O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C20H23N3O6S/c24-20(29-13-5-7-16-6-4-11-21-15-16)19-10-1-2-12-22(19)30(27,28)18-9-3-8-17(14-18)23(25)26/h3-4,6,8-9,11,14-15,19H,1-2,5,7,10,12-13H2/t19-/m0/s1
InChIKey	InChI	1.03	XAAHWACETUTGKH-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	137348239

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.