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Summary Geometry Related PDB entries

BHM

Summary

Name:	(R)-3-BROMO-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
Formula:	C11 H10 Br F3 N2 O4
Formal charge:	0
Formula weight:	371.107 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits	1.5.0	(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc1cc(c(cc1)[N+]([O-])=O)C(F)(F)F)C(O)(C)CBr
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
SMILES	CACTVS	3.341	C[C](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
SMILES	OpenEye OEToolkits	1.5.0	CC(CBr)(C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
InChI	InChI	1.03	InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
InChIKey	InChI	1.03	QDSWNDMHSBZXKX-JTQLQIEISA-N

246704

PDB entries from 2025-12-24

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