A6K

(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

Created:	2013-11-25
Last modified:	2014-07-10

Find Related PDB Entry
1 entries where A6K 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	51
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	12

2D diagram of A6K

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
Systematic Name (OpenEye OEToolkits)	(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
Formula	C₂₁ H₂₄ Cl₂ N₂ O₂
Molecular Weight	407.333
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl
Canonical SMILES	CACTVS	3.385	N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(cc3)Cl)CO)N)Cl
InChI	InChI	1.03	InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19-,20-/m1/s1
InChIKey	InChI	1.03	ZFSKJGRASNTEBX-NSISKUIASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3344387
PubChem	75277371
ChEMBL	CHEMBL3344387

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.