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

HCJ

Summary

Name:	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
Formula:	C20 H15 F3 N2 O3
Formal charge:	0
Formula weight:	388.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[4-[3-(trifluoromethyl)phenyl]phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
InChI	InChI	1.03	InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1
InChIKey	InChI	1.03	AYYWUDDPGRDIQB-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)c2ccc(OC[C@@H]3CN4C=CC(=O)N=C4O3)cc2
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)c2ccc(OC[CH]3CN4C=CC(=O)N=C4O3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OC[C@@H]3CN4C=CC(=O)N=C4O3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)C(F)(F)F)c2ccc(cc2)OCC3CN4C=CC(=O)N=C4O3

222624

건을2024-07-17부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon