PRD_002317
Summary
| Name: | N-Me-p-iodo-D-Phe1,N-Me-D-Gln4,Lys10-teixobactin analogue |
| Formula: | C59 H99 I N13 O15 |
| Fomular weight: | 1357.4 |
| Component type: | peptide-like |
| Polymer sequences: | HJY, ILE, SER, HJV, 28J, ILE, SER, DTH, ALA, LYS, ILE |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(3~{S},6~{S},9~{S},12~{R},13~{S})-12-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R},3~{S})-2-[[(2~{R})-5-azanyl-2-[[(2~{S})-2-[[(2~{S},3~{S})-2-[[(2~{R})-3-(4-iodophenyl)-2-(methylamino)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-5-oxidanylidene-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-[(2~{S})-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetrakis(oxidanylidene)-1-oxa-4,7,10-triazacyclotridec-6-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C59H98IN13O15/c1-13-30(5)44(68-51(79)39(63-11)27-36-20-22-37(60)23-21-36)55(83)67-41(29-75)58(86)73(12)42(24-25-43(62)76)53(81)69-46(32(7)15-3)56(84)70-45(31(6)14-2)54(82)66-40(28-74)52(80)72-48-35(10)88-59(87)47(33(8)16-4)71-50(78)38(19-17-18-26-61)65-49(77)34(9)64-57(48)85/h20-23,30-35,38-42,44-48,63,74-75H,13-19,24-29,61H2,1-12H3,(H2,62,76)(H,64,85)(H,65,77)(H,66,82)(H,67,83)(H,68,79)(H,69,81)(H,70,84)(H,71,78)(H,72,80)/p+1/t30-,31-,32-,33-,34-,35-,38-,39+,40-,41-,42+,44-,45-,46+,47-,48+/m0/s1 |
| InChIKey | InChI | 1.06 | ASNHQLWNJCXVFA-CKJJZZJXSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccc(I)cc1)NC)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](CCC(N)=O)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](CCCC[NH3+])NC(=O)[C@H](C)NC2=O)[C@@H](C)CC |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](Cc1ccc(I)cc1)NC)C(=O)N[CH](CO)C(=O)N(C)[CH](CCC(N)=O)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](CCCC[NH3+])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)CCCC[NH3+])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](CCC(=O)N)N(C)C(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2ccc(cc2)I)NC)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)N)N(C)C(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(Cc2ccc(cc2)I)NC)C |
