R59
Summary
| Name: | (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid |
| Formula: | C15 H18 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 306.38 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-(1~{H}-indol-3-yl)-2-[[(2~{S})-2-methyl-3-sulfanyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H18N2O3S/c1-9(8-21)14(18)17-13(15(19)20)6-10-7-16-12-5-3-2-4-11(10)12/h2-5,7,9,13,16,21H,6,8H2,1H3,(H,17,18)(H,19,20)/t9-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | ZOUTYVWHWSUKPL-RNCFNFMXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](CS)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)O |
