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Summary Geometry Related PDB entries

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Summary

Name:	3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
Formula:	C21 H23 F2 N O4
Formal charge:	0
Formula weight:	391.408 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-fluoro-N-({(1r,4r)-4-[(2-fluorophenoxy)methyl]-1-hydroxycyclohexyl}methyl)-4-hydroxybenzamide
OpenEye OEToolkits	2.0.7	3-fluoranyl-~{N}-[[4-[(2-fluoranylphenoxy)methyl]-1-oxidanyl-cyclohexyl]methyl]-4-oxidanyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1(CNC(=O)c2ccc(O)c(F)c2)CCC(CC1)COc1ccccc1F
InChI	InChI	1.06	InChI=1S/C21H23F2NO4/c22-16-3-1-2-4-19(16)28-12-14-7-9-21(27,10-8-14)13-24-20(26)15-5-6-18(25)17(23)11-15/h1-6,11,14,25,27H,7-10,12-13H2,(H,24,26)/t14-,21-
InChIKey	InChI	1.06	GPSLYTIDVZDODP-HNSKJHPRSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1F)C(=O)NC[C@@]2(O)CC[C@H](CC2)COc3ccccc3F
SMILES	CACTVS	3.385	Oc1ccc(cc1F)C(=O)NC[C]2(O)CC[CH](CC2)COc3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)OCC2CCC(CC2)(CNC(=O)c3ccc(c(c3)F)O)O)F

222415

數據於2024-07-10公開中

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