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Summary Geometry Related PDB entries

8CF

Summary

Name:	N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]propanamide
Formula:	C19 H17 Cl N2 O5
Formal charge:	0
Formula weight:	388.802 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]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H17ClN2O5/c1-3-16(25)21-19-17(10-4-6-11(26-2)7-5-10)18(22-27-19)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKey	InChI	1.03	TWSMBEWMAUAXGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
SMILES	CACTVS	3.385	CCC(=O)Nc1onc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1c(c(no1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC

222415

数据于2024-07-10公开中

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