5LG
Summary
| Name: | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
| Formula: | C26 H37 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 543.615 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | SZXOIWBJCNDQNX-BVSLBCMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC(C)C[C@H]1C(=O)N[C@@H](CCC(=O)NCCn2cc(nn2)C[C@@H](C(=O)N1)NC(=O)OCc3ccccc3)CO |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C)CC1C(=O)NC(CCC(=O)NCCn2cc(nn2)CC(C(=O)N1)NC(=O)OCc3ccccc3)CO |
