PRD_002290
Summary
| Name: | 4-[(3R,6S,9S,12S,15S,18S,21S,24R,27S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-(propan-2-yl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29-octacosahydro-1H-1,4,7,10,13,16,19,22,25,28-benzodecaazacyclohentriacontin-18-yl]butan-1-aminium |
| Formula: | C69 H90 N13 O12 |
| Fomular weight: | 1293.533 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, BE2, PHE, DPN, ASN, LYS, TYR, VAL, ORN, LEU |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | Tyrocidine kills bacteria by interacting with their cytoplasmic membrane and causing leakage of their intracellular content. It also affects intracellular membranes such as those of mitochondria |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(3R,6S,9S,12S,15S,18S,21S,24R,27S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-(propan-2-yl)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29-octacosahydro-1H-1,4,7,10,13,16,19,22,25,28-benzodecaazacyclohentriacontin-18-yl]butan-1-aminium |
| OpenEye OEToolkits | 2.0.6 | 4-[(4~{R},7~{S},10~{S},13~{S},16~{S},19~{S},22~{S},25~{R},28~{S})-22-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanylpropyl)-16-[(4-hydroxyphenyl)methyl]-7-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-4,25,28-tris(phenylmethyl)-13-propan-2-yl-2,5,8,11,14,17,20,23,26,29-decazabicyclo[29.4.0]pentatriaconta-1(31),32,34-trien-19-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(C(=O)Nc5c(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCN)C(=O)NC(C1=O)CC(C)C)C(C)C)Cc2ccc(cc2)O)CCCC[NH3+])CC(=O)N)Cc3ccccc3)Cc4ccccc4)cccc5)Cc6ccccc6 |
| InChI | InChI | 1.06 | InChI=1S/C69H89N13O12/c1-41(2)35-52-63(88)79-54(37-44-21-10-6-11-22-44)64(89)73-49-26-15-14-25-48(49)60(85)76-53(36-43-19-8-5-9-20-43)65(90)80-55(38-45-23-12-7-13-24-45)66(91)81-57(40-58(72)84)67(92)74-50(27-16-17-33-70)61(86)78-56(39-46-29-31-47(83)32-30-46)68(93)82-59(42(3)4)69(94)75-51(28-18-34-71)62(87)77-52/h5-15,19-26,29-32,41-42,50-57,59,83H,16-18,27-28,33-40,70-71H2,1-4H3,(H2,72,84)(H,73,89)(H,74,92)(H,75,94)(H,76,85)(H,77,87)(H,78,86)(H,79,88)(H,80,90)(H,81,91)(H,82,93)/p+1/t50-,51-,52-,53-,54+,55+,56-,57-,59-/m0/s1 |
| InChIKey | InChI | 1.06 | WFTFPDXQBXUMQV-FHJZBVTQSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)c5ccccc5NC(=O)[C@@H](Cc6ccccc6)NC1=O)C(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C[CH]1NC(=O)[CH](CCCN)NC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)c5ccccc5NC(=O)[CH](Cc6ccccc6)NC1=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@H]1C(=O)N[C@@H](C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)Cc3ccc(cc3)O)CCCC[NH3+])CC(=O)N)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC1C(=O)NC(C(=O)Nc2ccccc2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)Cc3ccc(cc3)O)CCCC[NH3+])CC(=O)N)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6 |
