Chemical Components in the PDB

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JFV : Summary

Code

JFV

One-letter code

X

Molecule name

methyl 2-(4-aminophenoxy)benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 2-(4-aminophenoxy)benzoate
OpenEye OEToolkits 2.0.6 methyl 2-(4-azanylphenoxy)benzoate

Formula

C14 H13 N O3

Formal charge

0

Molecular weight

243.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(Oc1ccc(cc1)N)c(C(OC)=O)cccc2
SMILES CACTVS 3.385 COC(=O)c1ccccc1Oc2ccc(N)cc2
SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1ccccc1Oc2ccc(cc2)N
Canonical SMILES CACTVS 3.385 COC(=O)c1ccccc1Oc2ccc(N)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)c1ccccc1Oc2ccc(cc2)N

IUPAC InChI

InChI=1S/C14H13NO3/c1-17-14(16)12-4-2-3-5-13(12)18-11-8-6-10(15)7-9-11/h2-9H,15H2,1H3

IUPAC InChI key

FXHKMQZPYDWTCS-UHFFFAOYSA-N
JFV

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-10

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned