Chemical Components in the PDB

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PK7 : Summary

Code

PK7

One-letter code

X

Molecule name

1-(3-chloro-4-fluorophenyl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-chloro-4-fluorophenyl)methanamine
OpenEye OEToolkits 2.0.6 (3-chloranyl-4-fluoranyl-phenyl)methanamine

Formula

C7 H7 Cl F N

Formal charge

0

Molecular weight

159.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(F)c(c1)Cl)N
SMILES CACTVS 3.385 NCc1ccc(F)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1CN)Cl)F
Canonical SMILES CACTVS 3.385 NCc1ccc(F)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1CN)Cl)F

IUPAC InChI

InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2

IUPAC InChI key

LQAUXDMGRBWDIU-UHFFFAOYSA-N
PK7

wwPDB Information

Atom count

17 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-12

Last modified at

2020-10-02

Status

Released

Obsoleted

Not Assigned