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Summary Geometry Related PDB entries

U3O

Summary

Name:	(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid
Formula:	C16 H11 Cl2 F3 O3 S
Formal charge:	0
Formula weight:	411.223 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11Cl2F3O3S/c1-8(15(22)23)25-14-7-10(3-4-11(14)17)24-13-5-2-9(6-12(13)18)16(19,20)21/h2-8H,1H3,(H,22,23)/t8-/m1/s1
InChIKey	InChI	1.06	NFVBERYRRKUMCL-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
SMILES	CACTVS	3.385	C[CH](Sc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1Cl)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)O)Sc1cc(ccc1Cl)Oc2ccc(cc2Cl)C(F)(F)F

223532

數據於2024-08-07公開中

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