Chemical Components in the PDB

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9W7 : Summary

Code

9W7

One-letter code

X

Molecule name

2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
OpenEye OEToolkits 1.7.6 2-(2-chloranyl-4-nitro-phenoxy)-5-ethyl-4-fluoranyl-phenol

Formula

C14 H11 Cl F N O4

Formal charge

0

Molecular weight

311.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
SMILES CACTVS 3.385 CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O
Canonical SMILES CACTVS 3.385 CCc1cc(O)c(Oc2ccc(cc2Cl)[N+]([O-])=O)cc1F
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cc(c(cc1F)Oc2ccc(cc2Cl)[N+](=O)[O-])O

IUPAC InChI

InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3

IUPAC InChI key

RGNGXGXBSAFDJR-UHFFFAOYSA-N
9W7

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

2014-10-27

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned