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Summary Geometry Related PDB entries

KEE

Summary

Name:	(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
Formula:	C19 H16 N2 O3
Formal charge:	0
Formula weight:	320.342 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2R,3R)-N-hydroxy-2-[4-(1,3-oxazol-5-yl)phenyl]-3-phenylcyclopropanecarboxamide
OpenEye OEToolkits	1.9.2	(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
InChI	InChI	1.03	InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
InChIKey	InChI	1.03	PYWCXCBMYMFPTR-KZNAEPCWSA-N
SMILES_CANONICAL	CACTVS	3.385	ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
SMILES	CACTVS	3.385	ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4

222415

数据于2024-07-10公开中

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