8YI
Summary
| Name: | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid |
| Formula: | C10 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 205.213 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-(1H-imidazol-5-yl)-2-(1H-pyrrol-1-yl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-(1~{H}-imidazol-5-yl)-2-pyrrol-1-yl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1[NH]cnc1)n1cccc1 |
| InChI | InChI | 1.03 | InChI=1S/C10H11N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h1-4,6-7,9H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | XTGWWGRMXKSWQM-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](Cc1[nH]cnc1)n2cccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1[nH]cnc1)n2cccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccn(c1)[C@@H](Cc2cnc[nH]2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccn(c1)C(Cc2cnc[nH]2)C(=O)O |
