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Summary Geometry Related PDB entries

FJ6

Summary

Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:	C23 H24 N2 O5
Formal charge:	0
Formula weight:	408.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
OpenEye OEToolkits	1.7.6	N-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(OC)cc3)C4CC4
InChI	InChI	1.03	InChI=1S/C23H24N2O5/c1-12(2)16-10-17(19(27)11-18(16)26)21-20(13-6-8-15(29-3)9-7-13)23(30-25-21)24-22(28)14-4-5-14/h6-12,14,26-27H,4-5H2,1-3H3,(H,24,28)
InChIKey	InChI	1.03	AVNWJTBEPNSVIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(C(C)C)c(O)cc4O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(C(C)C)c(O)cc4O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)OC

246704

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