A1JPI
Summary
| Name: | (7~{S},10~{S},13~{S})-13-(methylamino)-10-(2-methylpropyl)-18-oxidanyl-9,12-bis(oxidanylidene)-2,4,8,11-tetrazatricyclo[13.3.1.1^{2,5}]icosa-1(19),3,5(20),15,17-pentaene-7-carboxylic acid |
| Formula: | C22 H29 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 443.496 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (7~{S},10~{S},13~{S})-13-(methylamino)-10-(2-methylpropyl)-18-oxidanyl-9,12-bis(oxidanylidene)-2,4,8,11-tetrazatricyclo[13.3.1.1^{2,5}]icosa-1(19),3,5(20),15,17-pentaene-7-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H29N5O5/c1-12(2)6-16-21(30)26-17(22(31)32)9-14-10-27(11-24-14)18-8-13(4-5-19(18)28)7-15(23-3)20(29)25-16/h4-5,8,10-12,15-17,23,28H,6-7,9H2,1-3H3,(H,25,29)(H,26,30)(H,31,32)/t15-,16-,17-/m0/s1 |
| InChIKey | InChI | 1.06 | AMDXWHXRNUKYAT-ULQDDVLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H]1Cc2ccc(O)c(c2)n3cnc(C[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(O)=O)c3 |
| SMILES | CACTVS | 3.385 | CN[CH]1Cc2ccc(O)c(c2)n3cnc(C[CH](NC(=O)[CH](CC(C)C)NC1=O)C(O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1C(=O)N[C@@H](Cc2cn(cn2)-c3cc(ccc3O)C[C@@H](C(=O)N1)NC)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(=O)NC(Cc2cn(cn2)-c3cc(ccc3O)CC(C(=O)N1)NC)C(=O)O |
