9IJ

2-cyano-L-phenylalanine

Created:	2021-10-18
Last modified:	2024-09-27

Find Related PDB Entry
15 entries where 9IJ is found in a polymer sequence

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	24
Chiral Atom Count	1
Bond Count	24
Aromatic Bond Count	6

2D diagram of 9IJ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-cyano-L-phenylalanine
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-azanyl-3-(2-cyanophenyl)propanoic acid
Formula	C₁₀ H₁₀ N₂ O₂
Molecular Weight	190.199
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(Cc1ccccc1C#N)C(=O)O
SMILES	CACTVS	3.385	N[CH](Cc1ccccc1C#N)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CC(C(=O)O)N)C#N
Canonical SMILES	CACTVS	3.385	N[C@@H](Cc1ccccc1C#N)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C[C@@H](C(=O)O)N)C#N
InChI	InChI	1.03	InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKey	InChI	1.03	OCDHPLVCNWBKJN-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	2761502, 7009702

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.