T9J

Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

Created:	2020-03-18
Last modified:	2020-04-15

Find Related PDB Entry
2 entries where T9J 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	35
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of T9J

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-(4-hydroxyphenyl)propanamide
Formula	C₁₄ H₁₅ Br N₂ O₃
Molecular Weight	339.185
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(Cc1ccc(cc1)O)C(=O)NCC#CBr)C(C)=O
SMILES	CACTVS	3.385	CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC#CBr
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC#CBr
Canonical SMILES	CACTVS	3.385	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC#CBr
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC#CBr
InChI	InChI	1.03	InChI=1S/C14H15BrN2O3/c1-10(18)17-13(14(20)16-8-2-7-15)9-11-3-5-12(19)6-4-11/h3-6,13,19H,8-9H2,1H3,(H,16,20)(H,17,18)/t13-/m0/s1
InChIKey	InChI	1.03	NITJFOXRSHCWBE-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
PubChem	146019222

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.