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Summary Geometry Related PDB entries

41R

Summary

Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
Formula:	C16 H25 F N2 O4 S
Formal charge:	0
Formula weight:	360.444 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C16H25FN2O4S/c1-10(2)9-19(15(11(3)4)16(20)18-21)24(22,23)13-6-7-14(17)12(5)8-13/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
InChIKey	InChI	1.03	XENBIBQWLKQPNV-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
SMILES	CACTVS	3.385	CC(C)CN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)C(C(C)C)C(=O)NO

222415

數據於2024-07-10公開中

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