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Summary Geometry Related PDB entries

TSJ

Summary

Name:	3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
Formula:	C20 H16 F3 N3 O3
Formal charge:	0
Formula weight:	403.355 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methyl-4-({3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)benzoic acid
OpenEye OEToolkits	1.9.2	3-methyl-4-[[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]carbamoyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cc(c1)C)c2cc(nn2)NC(=O)c3c(cc(cc3)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C20H16F3N3O3/c1-10-5-13(8-14(6-10)20(21,22)23)16-9-17(26-25-16)24-18(27)15-4-3-12(19(28)29)7-11(15)2/h3-9H,1-2H3,(H,28,29)(H2,24,25,26,27)
InChIKey	InChI	1.03	MLGFDWKUOYDRDY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O
SMILES	CACTVS	3.385	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1)C(F)(F)F)c2cc([nH]n2)NC(=O)c3ccc(cc3C)C(=O)O

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