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Summary Geometry Related PDB entries

30O

Summary

Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
Formula:	C17 H18 F N3 O6 S
Formal charge:	0
Formula weight:	411.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
OpenEye OEToolkits	1.9.2	(2R)-2-[(4-fluoranyl-3-methyl-phenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-oxidanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C
InChI	InChI	1.03	InChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKey	InChI	1.03	CUVKDHHEPRADRD-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
SMILES	CACTVS	3.385	C[CH](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])C(C)C(=O)NO

223532

PDB entries from 2024-08-07

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