Chemical Components in the PDB

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H50 : Summary

Code

H50

One-letter code

X

Molecule name

1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3',4'-dichloro-2-fluorobiphenyl-4-yl)cyclopropanecarboxylic acid
OpenEye OEToolkits 1.7.6 1-[4-(3,4-dichlorophenyl)-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

Formula

C16 H11 Cl2 F O2

Formal charge

0

Molecular weight

325.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3ccc(c1c(F)cc(cc1)C2(C(=O)O)CC2)cc3Cl
SMILES CACTVS 3.370 OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl
Canonical SMILES CACTVS 3.370 OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(Cl)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1c2ccc(cc2F)C3(CC3)C(=O)O)Cl)Cl

IUPAC InChI

InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)

IUPAC InChI key

LIYLTQQDABRNRX-UHFFFAOYSA-N
H50

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-04

Last modified at

2013-06-14

Status

Released

Obsoleted

Not Assigned