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Summary Geometry Related PDB entries

ZUN

Summary

Name:	(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[(4-nitrophenyl)methyl]-L-prolinamide
Formula:	C18 H20 N4 O6
Formal charge:	0
Formula weight:	388.375 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[(4-nitrophenyl)methyl]-L-prolinamide
OpenEye OEToolkits	3.1.0.0	(2~{S},4~{R})-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-~{N}-[(4-nitrophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Cc1cc(C)no1)N1CC(O)CC1C(=O)NCc1ccc(cc1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C18H20N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
InChIKey	InChI	1.06	CVKGDHXKAUTTSP-ZBFHGGJFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)[N+]([O-])=O)on1
SMILES	CACTVS	3.385	Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)[N+]([O-])=O)on1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)[N+](=O)[O-])O

253795

PDB entries from 2026-05-20

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