ILT
Summary
| Name: | MONOIMIDAZOLE LEXITROPSIN |
| Formula: | C17 H25 N11 O3 |
| Formal charge: | 0 |
| Formula weight: | 431.452 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(5-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-imidazole-2-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[5-[(3-azanyl-3-azanylidene-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-imidazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1nc(NC(=O)CNC(=[N@H])N)cn1C)Nc2cc(C(=O)NCCC(=[N@H])N)n(c2)C |
| InChI | InChI | 1.03 | InChI=1S/C17H25N11O3/c1-27-7-9(5-10(27)15(30)22-4-3-11(18)19)24-16(31)14-26-12(8-28(14)2)25-13(29)6-23-17(20)21/h5,7-8H,3-4,6H2,1-2H3,(H3,18,19)(H,22,30)(H,24,31)(H,25,29)(H4,20,21,23) |
| InChIKey | InChI | 1.03 | ZQZPBVXTGJJHBD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N |
| SMILES | CACTVS | 3.370 | Cn1cc(NC(=O)c2nc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\CCNC(=O)c1cc(cn1C)NC(=O)c2nc(cn2C)NC(=O)CN/C(=N/[H])/N)/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1cc(cc1C(=O)NCCC(=N)N)NC(=O)c2nc(cn2C)NC(=O)CNC(=N)N |
