95I
Summary
| Name: | N-(benzylcarbamothioyl)-L-histidine |
| Formula: | C14 H16 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 304.367 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylcarbamothioyl)-L-histidine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(1~{H}-imidazol-4-yl)-2-[(phenylmethyl)carbamothioylamino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=S)NCc1ccccc1)Cc1c[NH]cn1 |
| InChI | InChI | 1.03 | InChI=1S/C14H16N4O2S/c19-13(20)12(6-11-8-15-9-17-11)18-14(21)16-7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H,15,17)(H,19,20)(H2,16,18,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | VVJPSFQYFNALGR-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1c[nH]cn1)NC(=S)NCc2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1c[nH]cn1)NC(=S)NCc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=S)N[C@@H](Cc2c[nH]cn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=S)NC(Cc2c[nH]cn2)C(=O)O |
