PRD_002267
Summary
| Name: | D-Arg4,Leu10-Teixobactin |
| Formula: | C59 H101 N14 O14 |
| Fomular weight: | 1230.519 |
| Component type: | peptide-like |
| Polymer sequences: | ZAE, ILE, SER, DAR, 28J, ILE, SER, DTH, ALA, LEU, ILE |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [azanyl-[[(4~{R})-5-[[(2~{R},3~{S})-1-[[(2~{S},3~{S})-1-[[(2~{S})-1-[[(3~{S},6~{S},9~{S},12~{R},13~{S})-3-[(2~{S})-butan-2-yl]-9,13-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetrakis(oxidanylidene)-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2~{S})-2-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]amino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C59H100N14O14/c1-14-31(7)43(70-50(78)39(62-13)27-37-22-19-18-20-23-37)54(82)67-41(28-74)52(80)65-38(24-21-25-63-59(60)61)49(77)69-45(33(9)16-3)56(84)71-44(32(8)15-2)55(83)68-42(29-75)53(81)73-47-36(12)87-58(86)46(34(10)17-4)72-51(79)40(26-30(5)6)66-48(76)35(11)64-57(47)85/h18-20,22-23,30-36,38-47,62,74-75H,14-17,21,24-29H2,1-13H3,(H,64,85)(H,65,80)(H,66,76)(H,67,82)(H,68,83)(H,69,77)(H,70,78)(H,71,84)(H,72,79)(H,73,81)(H4,60,61,63)/p+1/t31-,32-,33-,34-,35-,36-,38+,39+,40-,41-,42-,43-,44-,45+,46-,47+/m0/s1 |
| InChIKey | InChI | 1.06 | ICVZMOGBTWZOQW-JKBZTICESA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]2[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC2=O)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](Cc1ccccc1)NC)C(=O)N[CH](CO)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)CC)C(=O)N[CH]([CH](C)CC)C(=O)N[CH](CO)C(=O)N[CH]2[CH](C)OC(=O)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC2=O)[CH](C)CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(Cc2ccccc2)NC)C |
