8DJ

5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide

Created:	2017-01-24
Last modified:	2017-04-02

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1 entries where 8DJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	2
Bond Count	64
Aromatic Bond Count	18

2D diagram of 8DJ

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Chemical Component Summary
Name	5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(pyridin-2-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(pyridin-2-ylmethyl)benzamide
Formula	C₂₆ H₂₆ F N₃ O₄
Molecular Weight	463.501
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(ccc(c1)C2CCNCC2COc3ccc4c(c3)OCO4)F)NCc5ncccc5
SMILES	CACTVS	3.385	Fc1ccc(cc1C(=O)NCc2ccccn2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)CNC(=O)c2cc(ccc2F)C3CCNCC3COc4ccc5c(c4)OCO5
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1C(=O)NCc2ccccn2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)CNC(=O)c2cc(ccc2F)[C@@H]3CCNC[C@H]3COc4ccc5c(c4)OCO5
InChI	InChI	1.03	InChI=1S/C26H26FN3O4/c27-23-6-4-17(11-22(23)26(31)30-14-19-3-1-2-9-29-19)21-8-10-28-13-18(21)15-32-20-5-7-24-25(12-20)34-16-33-24/h1-7,9,11-12,18,21,28H,8,10,13-16H2,(H,30,31)/t18-,21-/m0/s1
InChIKey	InChI	1.03	DXYYFJOVZVSYFY-RXVVDRJESA-N

Related Resource References

Resource Name	Reference
PubChem	124160646
ChEMBL	CHEMBL4070885

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.