PRD_002532
Summary
| Name: | N-Methyl-D-Gln4,Lys10-teixobactin |
| Formula: | C59 H100 N13 O15 |
| Fomular weight: | 1231.503 |
| Component type: | peptide-like |
| Polymer sequences: | ZAE, ILE, SER, HJV, 28J, ILE, SER, DTH, ALA, LYS, ILE |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-methyl-D-phenylalanyl-L-isoleucyl-L-seryl-N~2~-methyl-D-glutaminyl-D-alloisoleucyl-L-isoleucyl-N-{(3S,6S,9S,12R,13S)-6-(4-azaniumylbutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl}-L-serinamide |
| 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-[methyl-[(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-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 |
| SMILES | ACDLabs | 12.01 | CC(CC)C(NC(=O)C(Cc1ccccc1)NC)C(=O)NC(CO)C(=O)N(C)C(CCC(N)=O)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC1C(=O)NC(C)C(=O)NC(CCCC[NH3+])C(=O)NC(C(C)CC)C(=O)OC1C |
| InChI | InChI | 1.06 | InChI=1S/C59H99N13O15/c1-13-31(5)44(67-51(78)39(62-11)28-37-22-18-17-19-23-37)55(82)66-41(30-74)58(85)72(12)42(25-26-43(61)75)53(80)68-46(33(7)15-3)56(83)69-45(32(6)14-2)54(81)65-40(29-73)52(79)71-48-36(10)87-59(86)47(34(8)16-4)70-50(77)38(24-20-21-27-60)64-49(76)35(9)63-57(48)84/h17-19,22-23,31-36,38-42,44-48,62,73-74H,13-16,20-21,24-30,60H2,1-12H3,(H2,61,75)(H,63,84)(H,64,76)(H,65,81)(H,66,82)(H,67,78)(H,68,80)(H,69,83)(H,70,77)(H,71,79)/p+1/t31-,32-,33-,34-,35-,36-,38-,39+,40-,41-,42+,44-,45-,46+,47-,48+/m0/s1 |
| InChIKey | InChI | 1.06 | RXSWBXSVYXHEMV-YZKTUBMOSA-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)[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](Cc1ccccc1)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](Cc2ccccc2)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(Cc2ccccc2)NC)C |
