PN7

N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

Created:	2015-07-16
Last modified:	2024-09-27

Find Related PDB Entry
3 entries where PN7 is found as a standalone ligand12 entries where PN7 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	45
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	0

2D diagram of PN7

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Systematic Name (OpenEye OEToolkits)	[(3S)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
Formula	C₁₁ H₂₃ N₂ O₇ P S
Molecular Weight	358.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
SMILES	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
Canonical SMILES	CACTVS	3.385	CC(C)(CO[P](O)(O)=O)[C@H](O)C(=O)NCCC(=O)NCCS
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O
InChI	InChI	1.03	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
InChIKey	InChI	1.03	JDMUPRLRUUMCTL-SECBINFHSA-N

Related Resource References

Resource Name	Reference
PubChem	449063

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.