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Summary Geometry Related PDB entries

FJ5

Summary

Name:	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
Formula:	C27 H31 N3 O5
Formal charge:	0
Formula weight:	477.552 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-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
OpenEye OEToolkits	1.7.6	N-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-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(cc3)CN4CCOCC4)C5CC5
InChI	InChI	1.03	InChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)
InChIKey	InChI	1.03	HCEPAGMKRSAQJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
SMILES	CACTVS	3.385	CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5
SMILES	OpenEye OEToolkits	1.7.6	CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5

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