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Summary Geometry Related PDB entries

OMN

Summary

Name:	4-BROMO-3-(5'-CARBOXY-4'-CHLORO-2'-FLUOROPHENYL)-1-METHYL-5-TRIFLUOROMETHYL-PYRAZOL
Formula:	C12 H6 Br Cl F4 N2 O2
Formal charge:	0
Formula weight:	401.539 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
OpenEye OEToolkits	1.5.0	5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluoro-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1c(nn(c1C(F)(F)F)C)c2cc(C(=O)O)c(Cl)cc2F
SMILES_CANONICAL	CACTVS	3.341	Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
SMILES	CACTVS	3.341	Cn1nc(c(Br)c1C(F)(F)F)c2cc(C(O)=O)c(Cl)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	Cn1c(c(c(n1)c2cc(c(cc2F)Cl)C(=O)O)Br)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
InChIKey	InChI	1.03	YNMHKERYELPEEF-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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