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Summary Geometry Related PDB entries

8CR

Summary

Name:	N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide
Formula:	C21 H21 Cl N2 O5
Formal charge:	0
Formula weight:	416.855 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2,2-dimethyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H21ClN2O5/c1-21(2,3)20(27)23-19-17(11-5-7-12(28-4)8-6-11)18(24-29-19)13-9-14(22)16(26)10-15(13)25/h5-10,25-26H,1-4H3,(H,23,27)
InChIKey	InChI	1.03	DXGLAMIYOFRRGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C(C)(C)C)onc2c3cc(Cl)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)C(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

219140

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