PRD_002424
Summary
| Name: | Darobactin 22 |
| Formula: | C53 H67 N15 O11 |
| Fomular weight: | 1090.193 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, ASN, UX8, THR, LYS, ARG, TRP |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 3-[(5~{R},17~{R},20~{R},23~{S},26~{S},29~{S})-29-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]-17-azanyl-20-(2-azanyl-2-oxidanylidene-ethyl)-26-[(1~{S})-1-oxidanylethyl]-18,21,24,27-tetrakis(oxidanylidene)-6-oxa-2,13,19,22,25,28-hexazahexacyclo[29.3.1.0^{4,34}.0^{5,23}.0^{7,12}.0^{11,15}]pentatriaconta-1(35),3,7,9,11,14,31,33-octaen-30-yl]propylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@H]1NC(=O)[C@H]2NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc3c[nH]c4c(O[C@H]2c5c[nH]c6cc(ccc56)[C@@H](CCC[NH3+])[C@H](NC1=O)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc7c[nH]c8ccccc78)C(O)=O)cccc34 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1NC(=O)[CH]2NC(=O)[CH](CC(N)=O)NC(=O)[CH](N)Cc3c[nH]c4c(O[CH]2c5c[nH]c6cc(ccc56)[CH](CCC[NH3+])[CH](NC1=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc7c[nH]c8ccccc78)C(O)=O)cccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]([C@H]1C(=O)N[C@@H](C(c2ccc3c(c2)[nH]cc3[C@@H]4[C@@H](C(=O)N1)NC(=O)[C@H](NC(=O)[C@@H](Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C1C(=O)NC(C(c2ccc3c(c2)[nH]cc3C4C(C(=O)N1)NC(=O)C(NC(=O)C(Cc5c[nH]c6c5cccc6O4)N)CC(=O)N)CCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(Cc7c[nH]c8c7cccc8)C(=O)O)O |
