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Summary Geometry Related PDB entries

N5S

Summary

Name:	N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
Formula:	C14 H16 F3 N3 O4
Formal charge:	0
Formula weight:	347.29 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea
OpenEye OEToolkits	2.0.6	1-(5-methyl-1,2-oxazol-3-yl)-3-[(3~{S})-4,4,4-tris(fluoranyl)-3-(5-methylfuran-2-yl)-3-oxidanyl-butyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(NCCC(c1oc(C)cc1)(O)C(F)(F)F)=O)c2cc(C)on2
InChI	InChI	1.03	InChI=1S/C14H16F3N3O4/c1-8-3-4-10(23-8)13(22,14(15,16)17)5-6-18-12(21)19-11-7-9(2)24-20-11/h3-4,7,22H,5-6H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1
InChIKey	InChI	1.03	SFFCNDTYNHNJBV-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(NC(=O)NCC[C@](O)(c2oc(C)cc2)C(F)(F)F)c1
SMILES	CACTVS	3.385	Cc1onc(NC(=O)NCC[C](O)(c2oc(C)cc2)C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(o1)[C@@](CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(o1)C(CCNC(=O)Nc2cc(on2)C)(C(F)(F)F)O

222624

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