PRD_002509
Summary
| Name: | Colistin |
| Formula: | C52 H98 N16 O13 |
| Fomular weight: | 1155.434 |
| Component type: | peptide-like |
| Polymer sequences: | RE6, DAB, THR, DAB, DAB, DAB, DLE, LEU, DAB, DAB, THR |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (5S)-N-[(2R)-4-amino-1-{[(2S,3S)-1-{[(2R)-4-amino-1-oxo-1-{[(3R,6S,9R,12R,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]amino}butan-2-yl]amino}-3-hydroxy-1-oxobutan-2-yl]amino}-1-oxobutan-2-yl]-5-methylheptanamide |
| OpenEye OEToolkits | 2.0.7 | (5~{R})-~{N}-[(2~{S})-4-azanyl-1-[[(2~{S},3~{R})-1-[[(2~{S})-4-azanyl-1-oxidanylidene-1-[[(3~{S},6~{S},9~{S},12~{S},15~{R},18~{S},21~{S})-6,9,18-tris(2-azanylethyl)-12,15-bis(2-methylpropyl)-3-[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-5-methyl-heptanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(CC)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(NC1=O)CCN)C(C)O |
| InChI | InChI | 1.06 | InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 |
| InChIKey | InChI | 1.06 | YKQOSKADJPQZHB-XIVCCLANSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O |
| SMILES | CACTVS | 3.385 | CC[CH](C)CCCC(=O)N[CH](CCN)C(=O)N[CH]([CH](C)O)C(=O)N[CH](CCN)C(=O)N[CH]1CCNC(=O)[CH](NC(=O)[CH](CCN)NC(=O)[CH](CCN)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCN)NC1=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O |
