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Summary Geometry Related PDB entries

X6C

Summary

Name:	(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C17 H19 N3 O4
Formal charge:	0
Formula weight:	329.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-acetyl-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
OpenEye OEToolkits	1.9.2	(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)C
InChI	InChI	1.03	InChI=1S/C17H19N3O4/c1-11(21)20-9-14(22)6-15(20)17(23)19-7-12-2-4-13(5-3-12)16-8-18-10-24-16/h2-5,8,10,14-15,22H,6-7,9H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKey	InChI	1.03	KFYARNZFJDIZMC-CABCVRRESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
SMILES	CACTVS	3.385	CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
SMILES	OpenEye OEToolkits	1.9.2	CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O

222415

PDB entries from 2024-07-10

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