Chemical Components in the PDB

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A9K : Summary

Code

A9K

One-letter code

X

Molecule name

2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol

Formula

C13 H12 Cl N O

Formal charge

0

Molecular weight

233.693 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(c(Cl)c1)c2ccccc2O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2ccc(cc2Cl)CN)O
Canonical SMILES CACTVS 3.385 NCc1ccc(c(Cl)c1)c2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)c2ccc(cc2Cl)CN)O

IUPAC InChI

InChI=1S/C13H12ClNO/c14-12-7-9(8-15)5-6-10(12)11-3-1-2-4-13(11)16/h1-7,16H,8,15H2

IUPAC InChI key

IUGTZBMBEJSWNV-UHFFFAOYSA-N
A9K

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-18

Last modified at

2018-02-23

Status

Released

Obsoleted

Not Assigned