JFF
Summary
| Name: | (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid |
| Formula: | C19 H26 Cl N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 487.958 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31) |
| InChIKey | InChI | 1.06 | SHRIZMDECXYRNC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl |
| SMILES | CACTVS | 3.385 | NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl |
