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Summary Geometry Related PDB entries

ZUN

Summary

Name:	(4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
Formula:	C18 H22 N4 O6
Formal charge:	0
Formula weight:	390.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
InChI	InChI	1.03	InChI=1S/C18H22N4O6/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/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
InChIKey	InChI	1.03	WJYVXCQUWDPFNN-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	1.9.2	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)N(O)O)O

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PDB entries from 2024-07-10

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