PRD_000207
Summary
| Name: | Decaplanin |
| Formula: | C72 H86 Cl N9 O28 |
| Fomular weight: | 1560.95 |
| Component type: | peptide-like |
| Polymer sequences: | MLU, OMZ, ASN, GHP, GHP, OMX, 3FG |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | DECAPLANIN IS A TRICYCLIC GLYCOPEPTIDE. HERE, DECAPLSNIN IS REPRESENTED BY GROUPING TOGETHER THE SEQUENCE (SEQRES) AND THE THREE LIGANDS (HET) BGC, ERE AND RAM. |
| Description: | DECAPLANIN IS A TRICYCLIC GLYCOPEPTIDE. THE SCAFFOLD IS A HEPTAPEPTIDE WITH THE CONFIGURATION D-D-L-D-D-L-L, GLYCOSYLATED |
| Families: | FAM_000087 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,18R,19S,22S,25R,28S,40S)-2-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-15-chloro-48-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-18,32,35,37-tetrahydroxy-19-{[(2S)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NC(C(=O)O)c1cc(O)cc(O)c1c2c(O)ccc(c2)C%10C(=O)NC3C(OC4OC(C(O)C(N)(C4)C)C)c%11ccc(Oc9c(OC6OC(CO)C(O)C(O)C6OC5OC(C)C(O)C(O)C5O)c8Oc7ccc(cc7Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC(c(c8)c9)C(=O)N%10)CC(=O)N)cc%11 |
| InChI | InChI | 1.03 | InChI=1S/C72H86ClN9O28/c1-25(2)15-37(76-6)63(95)81-51-54(89)30-10-14-41(36(73)17-30)106-43-19-31-18-42(60(43)109-71-61(57(92)55(90)44(24-83)107-71)110-70-58(93)56(91)53(88)26(3)104-70)105-33-11-7-28(8-12-33)59(108-46-23-72(5,75)62(94)27(4)103-46)52-68(100)80-50(69(101)102)35-20-32(84)21-40(86)47(35)34-16-29(9-13-39(34)85)48(65(97)82-52)79-66(98)49(31)78-64(96)38(22-45(74)87)77-67(51)99/h7-14,16-21,25-27,37-38,44,46,48-59,61-62,70-71,76,83-86,88-94H,15,22-24,75H2,1-6H3,(H2,74,87)(H,77,99)(H,78,96)(H,79,98)(H,80,100)(H,81,95)(H,82,97)(H,101,102)/t26-,27-,37?,38-,44+,46-,48-,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,61-,62-,70+,71-,72-/m0/s1 |
| InChIKey | InChI | 1.03 | SJSZMXQSCZCGFO-TXNFXXJCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)c(Cl)c2 |
| SMILES | CACTVS | 3.370 | CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5)[CH](O[CH]6C[C](C)(N)[CH](O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O[CH]%11O[CH](C)[CH](O)[CH](O)[CH]%11O)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)O4)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3c4cc5cc3Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C(C(c1ccc(cc1)O4)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)CO)O)O)O)O)O |
