TCR

CYCLOMETHYLTRYPTOPHAN

Created:	1999-07-08
Last modified:	2011-06-04

Find Related PDB Entry
10 entries where TCR 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	1
Bond Count	30
Aromatic Bond Count	10

2D diagram of TCR

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	CYCLOMETHYLTRYPTOPHAN
Systematic Name (OpenEye OEToolkits)	(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Formula	C₁₂ H₁₂ N₂ O₂
Molecular Weight	216.236
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C3NCc1c(c2c(n1)cccc2)C3
SMILES	CACTVS	3.370	OC(=O)[CH]1Cc2c(CN1)[nH]c3ccccc23
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c3c([nH]2)CNC(C3)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
InChIKey	InChI	1.03	FSNCEEGOMTYXKY-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	449440, 6920044
ChEMBL	CHEMBL155546

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.