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

O67

Summary

Name:	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
Formula:	C19 H21 Br N4 O5
Formal charge:	0
Formula weight:	465.298 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-bromo-2-{2-oxo-2-[(1-propanoylazetidin-3-yl)amino]ethoxy}phenyl)-3-methyl-1,2-oxazole-5-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[5-bromanyl-2-[2-oxidanylidene-2-[(1-propanoylazetidin-3-yl)amino]ethoxy]phenyl]-3-methyl-1,2-oxazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CC(C1)NC(COc2ccc(Br)cc2NC(=O)c3cc(C)no3)=O
InChI	InChI	1.03	InChI=1S/C19H21BrN4O5/c1-3-18(26)24-8-13(9-24)21-17(25)10-28-15-5-4-12(20)7-14(15)22-19(27)16-6-11(2)23-29-16/h4-7,13H,3,8-10H2,1-2H3,(H,21,25)(H,22,27)
InChIKey	InChI	1.03	NYUIRHGUWQWWSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3
SMILES	CACTVS	3.385	CCC(=O)N1CC(C1)NC(=O)COc2ccc(Br)cc2NC(=O)c3onc(C)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)NC(=O)COc2ccc(cc2NC(=O)c3cc(no3)C)Br

229183

PDB entries from 2024-12-18

PDB statistics

PDBj update info

Contact PDBj

numon