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Summary Geometry Related PDB entries

5KY

Summary

Name:	2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
Synonyms:	BF174
Formula:	C16 H14 F3 N3 O3
Formal charge:	0
Formula weight:	353.296 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid
OpenEye OEToolkits	1.9.2	2-[[2-azanyl-4-(trifluoromethyl)phenyl]carbamoylamino]-4-methyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(cc(cc1)C)NC(=O)Nc2ccc(C(F)(F)F)cc2N)C(O)=O
InChI	InChI	1.03	InChI=1S/C16H14F3N3O3/c1-8-2-4-10(14(23)24)13(6-8)22-15(25)21-12-5-3-9(7-11(12)20)16(17,18)19/h2-7H,20H2,1H3,(H,23,24)(H2,21,22,25)
InChIKey	InChI	1.03	MGEJAPSNKAYTQE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1
SMILES	CACTVS	3.385	Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(cc2N)C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)C(F)(F)F)C(=O)O

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