A1I15
Summary
| Name: | (2~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic acid |
| Formula: | C16 H23 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 397.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/t9-,10-/m0/s1 |
| InChIKey | InChI | 1.06 | LXNCWECCTQQXPQ-UWVGGRQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)C(O)=O |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](NC(=O)c1cccc(O)c1O)C(=O)N[CH](CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)c1cccc(c1O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)O |
