English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

HFN

Summary

Name:	6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
Formula:	C21 H18 F3 N3 O3
Formal charge:	0
Formula weight:	417.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.9.2	6-[1-[2,2-bis(fluoranyl)-3-oxidanyl-propyl]-5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO
InChI	InChI	1.03	InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29)
InChIKey	InChI	1.03	YPCPZZOTKIPGMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
SMILES	CACTVS	3.385	Cc1nn(CC(F)(F)CO)c(c2ccc(F)cc2)c1c3ccc4OCC(=O)Nc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)CC(CO)(F)F)c2ccc(cc2)F)c3ccc4c(c3)NC(=O)CO4

227111

数据于2024-11-06公开中

PDB statistics

PDBj update info

Contact PDBj

numon