PRD_002330
Summary
| Name: | Darobactin |
| Formula: | C47 H56 N11 O12 |
| Fomular weight: | 967.014 |
| Component type: | peptide-like |
| Polymer sequences: | TRP, ASN, UX8, SER, LYS, SER, PHE |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H55N11O12/c48-13-5-9-25-23-11-12-27-28(19-51-30(27)16-23)40-39(58-42(63)31(17-36(50)61)53-41(62)29(49)15-24-18-52-37-26(24)8-4-10-35(37)70-40)46(67)56-34(21-60)44(65)57-38(25)45(66)55-33(20-59)43(64)54-32(47(68)69)14-22-6-2-1-3-7-22/h1-4,6-8,10-12,16,18-19,25,29,31-34,38-40,51-52,59-60H,5,9,13-15,17,20-21,48-49H2,(H2,50,61)(H,53,62)(H,54,64)(H,55,66)(H,56,67)(H,57,65)(H,58,63)(H,68,69)/p+1/t25-,29-,31-,32-,33-,34-,38-,39-,40+/m0/s1 |
| InChIKey | InChI | 1.06 | HRMCRRLPTVSYHJ-KUDSBEMESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1Cc2c[nH]c3c(O[C@H]4[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc7ccccc7)C(O)=O)cccc23 |
| SMILES | CACTVS | 3.385 | N[CH]1Cc2c[nH]c3c(O[CH]4[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)N[CH](CO)C(=O)N[CH]([CH](CCC[NH3+])c5ccc6c([nH]cc46)c5)C(=O)N[CH](CO)C(=O)N[CH](Cc7ccccc7)C(O)=O)cccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]2C(c3ccc4c(c3)[nH]cc4[C@@H]5[C@@H](C(=O)N[C@H](C(=O)N2)CO)NC(=O)[C@@H](NC(=O)[C@H](Cc6c[nH]c7c6cccc7O5)N)CC(=O)N)CCC[NH3+] |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(C(=O)O)NC(=O)C(CO)NC(=O)C2C(c3ccc4c(c3)[nH]cc4C5C(C(=O)NC(C(=O)N2)CO)NC(=O)C(NC(=O)C(Cc6c[nH]c7c6cccc7O5)N)CC(=O)N)CCC[NH3+] |
