PRD_002289
Summary
| Name: | 3-[(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]propanamide |
| Formula: | C68 H85 N13 O13 |
| Fomular weight: | 1292.482 |
| Component type: | peptide-like |
| Polymer sequences: | DPN, BE2, PHE, DPN, ASN, GLN, 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 | 3-[(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]propanamide |
| OpenEye OEToolkits | 2.0.6 | 3-[(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]propanamide |
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)CCC(=O)N)CC(=O)N)Cc3ccccc3)Cc4ccccc4)cccc5)Cc6ccccc6 |
| InChI | InChI | 1.06 | InChI=1S/C68H85N13O13/c1-39(2)33-50-62(88)78-52(35-42-19-10-6-11-20-42)63(89)72-47-24-15-14-23-46(47)59(85)75-51(34-41-17-8-5-9-18-41)64(90)79-53(36-43-21-12-7-13-22-43)65(91)80-55(38-57(71)84)66(92)73-49(30-31-56(70)83)61(87)77-54(37-44-26-28-45(82)29-27-44)67(93)81-58(40(3)4)68(94)74-48(25-16-32-69)60(86)76-50/h5-15,17-24,26-29,39-40,48-55,58,82H,16,25,30-38,69H2,1-4H3,(H2,70,83)(H2,71,84)(H,72,89)(H,73,92)(H,74,94)(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,90)(H,80,91)(H,81,93)/t48-,49-,50-,51-,52+,53+,54-,55-,58-/m0/s1 |
| InChIKey | InChI | 1.06 | ZYOUMZMAIKVWCL-DCGZABIBSA-N |
| 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](CCC(N)=O)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](CCC(N)=O)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)CCC(=O)N)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)CCC(=O)N)CC(=O)N)Cc4ccccc4)Cc5ccccc5)Cc6ccccc6 |
