TCR
Summary
| Name: | CYCLOMETHYLTRYPTOPHAN |
| Formula: | C12 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 216.236 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C1Cc2c3ccccc3[NH]c2CN1 |
| InChI | InChI | 1.06 | 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 | 1.06 | FSNCEEGOMTYXKY-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1Cc2c(CN1)[nH]c3ccccc23 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1Cc2c(CN1)[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c([nH]2)CN[C@@H](C3)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)c3c([nH]2)CNC(C3)C(=O)O |
