O51

(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

Created:	2019-06-11
Last modified:	2019-10-23

Find Related PDB Entry
2 entries where O51 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	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	6

2D diagram of O51

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-~{N}1-(2-azanylethyl)-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)piperidine-1,3-dicarboxamide
Formula	C₁₅ H₂₀ Cl F N₄ O₂
Molecular Weight	342.796
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
SMILES	CACTVS	3.385	NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCCN)F)Cl
Canonical SMILES	CACTVS	3.385	NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)F)Cl
InChI	InChI	1.03	InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
InChIKey	InChI	1.03	DOOFADZXMRBBQU-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	139267761

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.