PRD_000210
Summary
| Name: | Teicoplanin Aglycone |
| Formula: | C58 H45 Cl2 N7 O18 |
| Fomular weight: | 1198.92 |
| Component type: | peptide-like |
| Polymer sequences: | GHP, 3MY, 3FG, GHP, GHP, OMY, 3FG |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Compound Details: | TEICOPLANIN IS A FAMILY OF TETRACYCLIC GLYCOPEPTIDE ANTIBIOTICS. THE SCAFFOLD IS A HEPTAPEPTIDE FURTHER GLYCOSYLATED BY THREE MONO SACCHARIDES: MANNOSE, N-ACETYLGLUCOSAMINE AND BETA-D-GLUCOSAMINE AND ONLY DIFFER BY THE SIDE CHAIN ATTACHED TO THE LATTER. HERE, TEICOPLANIN AGLYCON IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | TEICOPLANIN AGLYCON IS THE NONSUGAR COMPONENT OF TEICOPLANIN, CONSISTING OF THE TETRACYCLIC HEPTAPEPTIDE ONLY. |
| Families: | FAM_000087 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,19R,22S,34S,37R,40S,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2c%11cc(O)cc(O)c%11c1c(O)ccc(c1)C7C(=O)NC(C(=O)N2)C(O)c%10ccc(Oc9cc6cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c8ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)NC6C(=O)N7)c8)c9O)c(Cl)c%10 |
| InChI | InChI | 1.03 | InChI=1S/C58H45Cl2N7O18/c59-32-9-21-1-7-38(32)84-41-16-26-17-42(51(41)74)85-39-8-4-24(14-33(39)60)50(73)49-57(80)66-48(58(81)82)31-19-28(69)20-37(72)43(31)30-13-23(3-5-35(30)70)45(54(77)67-49)64-56(79)47(26)65-55(78)46-25-11-27(68)18-29(12-25)83-40-15-22(2-6-36(40)71)44(61)53(76)62-34(10-21)52(75)63-46/h1-9,11-20,34,44-50,68-74H,10,61H2,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,81,82)/t34-,44?,45?,46?,47?,48?,49?,50?/m1/s1 |
| InChIKey | InChI | 1.03 | DKVBOUDTNWVDEP-VLPGWWDYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[C@H](NC7=O)C(O)=O)c4O)c(Cl)c3 |
| SMILES | CACTVS | 3.370 | N[CH]1C(=O)N[CH]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[CH](O)[CH]7NC(=O)[CH](NC(=O)[CH]5NC(=O)[CH](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[CH](NC7=O)C(O)=O)c4O)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1C[C@@H]3C(=O)N[C@@H](c4cc(cc(c4)Oc5cc(ccc5O)[C@H](C(=O)N3)N)O)C(=O)N[C@@H]6c7cc(c(c(c7)Oc8ccc(cc8Cl)[C@H]([C@H]9C(=O)N[C@@H](c1cc(cc(c1-c1cc(ccc1O)[C@H](C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2c(cc1CC3C(=O)NC(c4cc(cc(c4)Oc5cc(ccc5O)C(C(=O)N3)N)O)C(=O)NC6c7cc(c(c(c7)Oc8ccc(cc8Cl)C(C9C(=O)NC(c1cc(cc(c1-c1cc(ccc1O)C(C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl |
