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Summary Geometry Related PDB entries

8DU

Summary

Name:	N-[3-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide
Formula:	C20 H17 Cl N2 O5
Formal charge:	0
Formula weight:	400.812 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]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H17ClN2O5/c1-27-12-6-4-10(5-7-12)17-18(13-8-14(21)16(25)9-15(13)24)23-28-20(17)22-19(26)11-2-3-11/h4-9,11,24-25H,2-3H2,1H3,(H,22,26)
InChIKey	InChI	1.03	DWCUAHBOVUBFHQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(Cl)c(O)cc4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)Cl
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)c2c(noc2NC(=O)C3CC3)c4cc(c(cc4O)O)Cl

222415

数据于2024-07-10公开中

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