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Summary Geometry Related PDB entries

8IH

Summary

Name:	(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid
Formula:	C17 H13 Cl2 F3 O2
Formal charge:	0
Formula weight:	377.185 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H13Cl2F3O2/c1-2-13(16(23)24)9-3-4-14(15(7-9)17(20,21)22)10-5-11(18)8-12(19)6-10/h3-8,13H,2H2,1H3,(H,23,24)/t13-/m1/s1
InChIKey	InChI	1.03	MVMIGKWIRSPCJY-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
SMILES	CACTVS	3.385	CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O

222415

PDB entries from 2024-07-10

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