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Summary Geometry Related PDB entries

EG6

Summary

Name:	N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
Formula:	C15 H13 F3 N2 O4 S
Formal charge:	0
Formula weight:	374.335 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-serine
OpenEye OEToolkits	1.9.2	2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]-3-oxidanyl-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)CO
InChI	InChI	1.03	InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24)
InChIKey	InChI	1.03	YJGBVICLINVYSP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(sc1C(=O)N[C@@H](CO)C(O)=O)c2ccc(cc2)C(F)(F)F
SMILES	CACTVS	3.385	Cc1nc(sc1C(=O)N[CH](CO)C(O)=O)c2ccc(cc2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NC(CO)C(=O)O

221716

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