PRD_001158
Summary
| Name: | Teicoplanin pseudoaglycone |
| Formula: | C78 H79 Cl2 N9 O32 |
| Fomular weight: | 1725.409 |
| Component type: | peptide-like |
| Polymer sequences: | GHP, 3MY, 3FG, GHP, GHP, OMY, 3FG |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,19R,22R,34S,37S,40R,52R)-2-{[(2R,3S,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-amino-64-{[(2R,3R,4S,5S,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-5,15-dichloro-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-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 | Clc7c6Oc%14cc3cc(Oc1ccc(cc1Cl)C(OC2OC(C(O)C(O)C2NC(=O)C)CO)C%11NC(=O)C(NC(=O)C3NC(=O)C5c8cc(Oc4c(O)ccc(c4)C(N)C(=O)NC(C(=O)N5)Cc(cc6)c7)cc(O)c8)c%12cc(c%10c(OC9OC(CO)C(O)C(O)C9O)cc(O)cc%10C(C(=O)O)NC%11=O)c(O)cc%12)c%14OC%13OC(CO)C(O)C(O)C%13N |
| InChI | InChI | 1.03 | InChI=1S/C78H79Cl2N9O32/c1-25(93)83-58-64(102)61(99)49(23-91)118-77(58)120-67-29-5-9-43(38(80)15-29)115-47-18-31-17-46(68(47)121-76-53(82)63(101)60(98)48(22-90)117-76)114-42-8-2-26(10-37(42)79)11-39-69(105)85-55(30-12-32(94)19-34(13-30)113-44-16-27(3-7-41(44)97)52(81)70(106)84-39)72(108)87-56(31)73(109)86-54-28-4-6-40(96)35(14-28)51-36(57(75(111)112)88-74(110)59(67)89-71(54)107)20-33(95)21-45(51)116-78-66(104)65(103)62(100)50(24-92)119-78/h2-10,12-21,39,48-50,52-67,76-78,90-92,94-104H,11,22-24,81-82H2,1H3,(H,83,93)(H,84,106)(H,85,105)(H,86,109)(H,87,108)(H,88,110)(H,89,107)(H,111,112)/t39-,48?,49?,50?,52-,53?,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,76?,77?,78?/m1/s1 |
| InChIKey | InChI | 1.03 | NROYOOGFEWKMMB-YXSILKSHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9N)c(Cl)c6)NC(=O)[C@H](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[C@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%14O)cc(O)cc%13[C@H](NC3=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH]3NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH]5NC(=O)[CH](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9N)c(Cl)c6)NC(=O)[CH](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[CH]%14O[CH](CO)[CH](O)[CH](O)[CH]%14O)cc(O)cc%13[CH](NC3=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)N)Oc7ccc(cc7Cl)C[C@@H]8C(=O)N[C@@H](c9cc(cc(c9)Oc1cc(ccc1O)[C@H](C(=O)N8)N)O)C(=O)N[C@H]5C(=O)N[C@@H]1c3ccc(c(c3)-c3c(cc(cc3O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H](NC(=O)[C@H]2NC1=O)C(=O)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C(OC1OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)N)Oc7ccc(cc7Cl)CC8C(=O)NC(c9cc(cc(c9)Oc1cc(ccc1O)C(C(=O)N8)N)O)C(=O)NC5C(=O)NC1c3ccc(c(c3)-c3c(cc(cc3OC3C(C(C(C(O3)CO)O)O)O)O)C(NC(=O)C2NC1=O)C(=O)O)O)CO)O)O |
