Chemical Components in the PDB

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PW1 : Summary

Code

PW1

One-letter code

X

Molecule name

[2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium

Systematic names

ProgramVersionName
ACDLabs 12.01 (2,4-difluoro-3-phenoxyphenyl)methanaminium
OpenEye OEToolkits 1.9.2 [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium

Formula

C13 H12 F2 N O

Formal charge

1

Molecular weight

236.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+]
SMILES CACTVS 3.385 [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F
Canonical SMILES CACTVS 3.385 [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)Oc2c(ccc(c2F)C[NH3+])F

IUPAC InChI

InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1

IUPAC InChI key

OPHNCLQYKIKHON-UHFFFAOYSA-O
PW1

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned