Chemical Components in the PDB

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8IH : Summary

Code

8IH

One-letter code

X

Molecule name

(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid

Systematic names

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

Formula

C17 H13 Cl2 F3 O2

Formal charge

0

Molecular weight

377.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CCC(c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O
Canonical SMILES CACTVS 3.385 CC[C@@H](C(O)=O)c1ccc(c2cc(Cl)cc(Cl)c2)c(c1)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@H](c1ccc(c(c1)C(F)(F)F)c2cc(cc(c2)Cl)Cl)C(=O)O

IUPAC InChI

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

IUPAC InChI key

MVMIGKWIRSPCJY-CYBMUJFWSA-N
8IH

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-08

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned