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

ZI1

Summary

Name:	3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide
Formula:	C19 H12 Br F5 N2 O3
Formal charge:	0
Formula weight:	491.206 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(1~{R})-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1
InChIKey	InChI	1.03	VMZXYVWYPGADSK-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F

218500

数据于2024-04-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon