A9K

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

Created:	2017-08-18
Last modified:	2018-02-28

Find Related PDB Entry
1 entries where A9K is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	12

2D diagram of A9K

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
Systematic Name (OpenEye OEToolkits)	2-[4-(aminomethyl)-2-chloranyl-phenyl]phenol
Formula	C₁₃ H₁₂ Cl N O
Molecular Weight	233.693
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	IUGTZBMBEJSWNV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132281887

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.