Chemical Components in the PDB

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54Z : Summary

Code

54Z

One-letter code

X

Molecule name

1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
OpenEye OEToolkits 1.9.2 [3-chloranyl-4-(trifluoromethyloxy)phenyl]methanamine

Formula

C8 H7 Cl F3 N O

Formal charge

0

Molecular weight

225.595 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(Cl)cc(ccc1OC(F)(F)F)CN
SMILES CACTVS 3.385 NCc1ccc(OC(F)(F)F)c(Cl)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1CN)Cl)OC(F)(F)F
Canonical SMILES CACTVS 3.385 NCc1ccc(OC(F)(F)F)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1CN)Cl)OC(F)(F)F

IUPAC InChI

InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2

IUPAC InChI key

OVFDZNSGNUXERC-UHFFFAOYSA-N
54Z

wwPDB Information

Atom count

21 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-26

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned