Chemical Components in the PDB

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RBJ : Summary

Code

RBJ

One-letter code

X

Molecule name

4-[(methylamino)methyl]phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[(methylamino)methyl]phenol
OpenEye OEToolkits 2.0.6 4-(methylaminomethyl)phenol

Formula

C8 H11 N O

Formal charge

0

Molecular weight

137.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)CNC)O
SMILES CACTVS 3.385 CNCc1ccc(O)cc1
SMILES OpenEye OEToolkits 2.0.6 CNCc1ccc(cc1)O
Canonical SMILES CACTVS 3.385 CNCc1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CNCc1ccc(cc1)O

IUPAC InChI

InChI=1S/C8H11NO/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3

IUPAC InChI key

AMKMYXVFAOJGGQ-UHFFFAOYSA-N
RBJ

wwPDB Information

Atom count

21 (10 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