T0E

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

Created:	2017-01-25
Last modified:	2017-04-12

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1 entries where T0E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	17

2D diagram of T0E

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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-[(1H-pyrazol-5-yl)methyl]benzamide
Systematic Name (OpenEye OEToolkits)	5-[(3~{S},4~{R})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluoranyl-~{N}-(1~{H}-pyrazol-5-ylmethyl)benzamide
Formula	C₂₄ H₂₅ F N₄ O₄
Molecular Weight	452.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccnn1)c2c(F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5
SMILES	CACTVS	3.385	Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F
Canonical SMILES	CACTVS	3.385	Fc1ccc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]3COc4ccc5OCOc5c4
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)C(=O)NCc5ccn[nH]5)F
InChI	InChI	1.03	InChI=1S/C24H25FN4O4/c25-21-3-1-15(9-20(21)24(30)27-12-17-5-8-28-29-17)19-6-7-26-11-16(19)13-31-18-2-4-22-23(10-18)33-14-32-22/h1-5,8-10,16,19,26H,6-7,11-14H2,(H,27,30)(H,28,29)/t16-,19-/m0/s1
InChIKey	InChI	1.03	XQUKEAYUAYTIBV-LPHOPBHVSA-N

Related Resource References

Resource Name	Reference
PubChem	126476626
ChEMBL	CHEMBL4090144

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.