Chemical Components in the PDB

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JTN : Summary

Code

JTN

One-letter code

X

Molecule name

1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

Formula

C16 H11 Cl2 F O2

Formal charge

0

Molecular weight

325.162 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl
Canonical SMILES CACTVS 3.385 OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl

IUPAC InChI

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

IUPAC InChI key

DFJGLZRYGZSQOR-UHFFFAOYSA-N
JTN

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

2019-03-27

Last modified at

2019-09-06

Status

Released

Obsoleted

Not Assigned