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Summary Geometry Related PDB entries

XPD

Summary

Name:	6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
Formula:	C21 H20 Cl F N2 O4
Formal charge:	0
Formula weight:	418.846 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	2.0.7	6-[4-[(2-chloranyl-4-fluoranyl-phenoxy)methyl]piperidin-1-yl]carbonyl-4~{H}-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(OCC3CCN(C(c2cc1NC(=O)COc1cc2)=O)CC3)c(cc4F)Cl
InChI	InChI	1.03	InChI=1S/C21H20ClFN2O4/c22-16-10-15(23)2-4-18(16)28-11-13-5-7-25(8-6-13)21(27)14-1-3-19-17(9-14)24-20(26)12-29-19/h1-4,9-10,13H,5-8,11-12H2,(H,24,26)
InChIKey	InChI	1.03	UUUUFICXTVCJQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
SMILES	CACTVS	3.385	Fc1ccc(OCC2CCN(CC2)C(=O)c3ccc4OCC(=O)Nc4c3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)N3CCC(CC3)COc4ccc(cc4Cl)F)NC(=O)CO2

222415

數據於2024-07-10公開中

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