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Summary Geometry Related PDB entries

WEF

Summary

Name:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
Formula:	C21 H17 F3 N2 O4 S
Formal charge:	0
Formula weight:	450.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
OpenEye OEToolkits	1.9.2	(2S)-3-(4-hydroxyphenyl)-2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3
InChI	InChI	1.03	InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1
InChIKey	InChI	1.03	VRYKCDADDIVMLC-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
SMILES	CACTVS	3.385	Cc1nc(sc1C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(Cc3ccc(cc3)O)C(=O)O

221716

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