PRD_002234
Summary
| Name: | |
| Formula: | C57 H91 N12 O19 |
| Fomular weight: | 1248.401 |
| Component type: | peptide-like |
| Polymer sequences: | 9GE, ASP, DNP, CPI, GLY, ASP, GLY, ASP, GLY, 2TL, ILE, PRO |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S})-4-[[(3~{S},7~{S},13~{S},16~{R},22~{S},28~{S},34~{R})-13-[(2~{S})-butan-2-yl]-22,28-bis(2-hydroxy-2-oxoethyl)-16-[(1~{R})-1-oxidanylethyl]-2,6,12,15,18,21,24,27,30,33-decakis(oxidanylidene)-1,11,14,17,20,23,26,29,32-nonaza-5-azoniatricyclo[32.4.0.0^{7,11}]octatriacontan-3-yl]amino]-3-[[(~{E})-13-methyltetradec-2-enoyl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/p+1/b22-15+/t33-,34+,35-,36-,37-,38-,39+,40-,48-,49+/m0/s1 |
| InChIKey | InChI | 1.06 | JHAQMJWHVDTRJM-HTTQJPFNSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@H](C[NH2+]C(=O)[C@@H]3CCCN3C1=O)NC(=O)[C@H](CC(O)=O)NC(=O)/C=C/CCCCCCCCCC(C)C)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH]2CCCCN2C(=O)[CH](C[NH2+]C(=O)[CH]3CCCN3C1=O)NC(=O)[CH](CC(O)=O)NC(=O)C=CCCCCCCCCCC(C)C)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)[NH2+]C[C@@H](C(=O)N3CCCC[C@@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)[C@@H](C)O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N2CCCC2C(=O)[NH2+]CC(C(=O)N3CCCCC3C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)O)CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C=CCCCCCCCCCC(C)C |
