Chemical Components in the PDB

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RCV : Summary

Code

RCV

One-letter code

X

Molecule name

methyl [3-(aminomethyl)phenoxy]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [3-(aminomethyl)phenoxy]acetate
OpenEye OEToolkits 2.0.6 methyl 2-[3-(aminomethyl)phenoxy]ethanoate

Formula

C10 H13 N O3

Formal charge

0

Molecular weight

195.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(CN)cc1OCC(=O)OC
SMILES CACTVS 3.385 COC(=O)COc1cccc(CN)c1
SMILES OpenEye OEToolkits 2.0.6 COC(=O)COc1cccc(c1)CN
Canonical SMILES CACTVS 3.385 COC(=O)COc1cccc(CN)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)COc1cccc(c1)CN

IUPAC InChI

InChI=1S/C10H13NO3/c1-13-10(12)7-14-9-4-2-3-8(5-9)6-11/h2-5H,6-7,11H2,1H3

IUPAC InChI key

HUXMCFLTUUEWMA-UHFFFAOYSA-N
RCV

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned