PRD_001065
Summary
| Name: | teicoplanin |
| Formula: | C88 H97 Cl2 N9 O34 |
| Fomular weight: | 1895.658 |
| Component type: | peptide-like |
| Polymer sequences: | GHP, 3MY, 3FG, GHP, GHP, OMY, 3FG |
| Non-polymer components: | |
| BIRD class: | Antibiotic, Antimicrobial |
| Represented as: | polymer |
| Families: | FAM_000087 |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,19R,22R,34S,37R,40R,52S)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-amino-5,15-dichloro-64-({(2S,3R,4S,5R,6R)-6-(dihydroxymethyl)-4,5-dihydroxy-3-[(8-methylnonanoyl)amino]tetrahydro-2H-pyran-2-yl}oxy)-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5S,6R)-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 | O=C%11NC(C(=O)O)c%14cc(O)cc(OC1OC(CO)C(O)C(O)C1O)c%14c2c(O)ccc(c2)C%12NC(=O)C6c%13cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c7ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)N6)c7)c(OC8OC(C(O)O)C(O)C(O)C8NC(=O)CCCCCCC(C)C)c(Oc9ccc(cc9Cl)C(OC%10OC(C(O)C(O)C%10NC(=O)C)CO)C%11NC%12=O)c%13 |
| InChI | InChI | 1.03 | InChI=1S/C88H97Cl2N9O34/c1-32(2)8-6-4-5-7-9-58(107)94-66-71(111)73(113)77(85(123)124)133-87(66)132-76-54-25-39-26-55(76)127-51-17-13-37(23-46(51)90)75(131-86-65(92-33(3)102)70(110)68(108)56(30-100)129-86)67-83(120)98-64(84(121)122)44-28-41(104)29-53(128-88-74(114)72(112)69(109)57(31-101)130-88)59(44)43-22-36(12-14-48(43)105)61(80(117)99-67)96-82(119)63(39)97-81(118)62-38-20-40(103)27-42(21-38)125-52-24-35(11-15-49(52)106)60(91)79(116)93-47(78(115)95-62)19-34-10-16-50(126-54)45(89)18-34/h10-18,20-29,32,47,56-57,60-75,77,85-88,100-101,103-106,108-114,123-124H,4-9,19,30-31,91H2,1-3H3,(H,92,102)(H,93,116)(H,94,107)(H,95,115)(H,96,119)(H,97,118)(H,98,120)(H,99,117)(H,121,122)/t47-,56-,57-,60-,61-,62+,63-,64+,65-,66-,67+,68-,69-,70-,71+,72+,73-,74+,75-,77-,86+,87-,88+/m1/s1 |
| InChIKey | InChI | 1.03 | OVJLLHSACFPIID-CFWQWMCISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)CCCCCCC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@H](C(O)=O)c%12cc(O)cc(O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl)C(O)O |
| SMILES | CACTVS | 3.370 | CC(C)CCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1Oc2c3Oc4ccc(C[CH]5NC(=O)[CH](N)c6ccc(O)c(Oc7cc(O)cc(c7)[CH](NC5=O)C(=O)N[CH]8C(=O)N[CH]9C(=O)N[CH]([CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[CH](C(O)=O)c%12cc(O)cc(O[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl)C(O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)CCCCCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1Oc2c3cc4cc2Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9c1cc(cc(c1)Oc1cc(ccc1O)[C@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)C(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CCCCCCC(=O)NC1C(C(C(OC1Oc2c3cc4cc2Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C9c1cc(cc(c1)Oc1cc(ccc1O)C(C(=O)NC(Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C(O)O)O)O |
