PRD_001172
Summary
| Name: | nosiheptide bound form |
| Formula: | C51 H53 N13 O12 S6 |
| Fomular weight: | 1232.436 |
| Component type: | peptide-like |
| Polymer sequences: | SER, BB9, THR, DBU, BB9, 3GL, BB9, CYS, BB9, MH6, BB9, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-{(1S,2R,6S,9R,11S,12S,18S,21Z,22R,28S,30S,50S)-21-ethylidene-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-40-methyl-16,19,26,31,42,46-hexaoxo-32-oxa-3,13,23,43,49-pentathia-7,17,20,27,45,51,52,53,54,55-decaazanonacyclo[26.16.6.1~2,5~.1~12,15~.1~22,25~.1~38,41~.1~47,50~.0~6,11~.0~34,39~]pentapentaconta-4,7,14,24,34,36,38,40,47-nonaen-8-yl}-2,3-dihydro-1,3-thiazole-4-carboxamide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C=1NC(SC=1)C7=NC6C=2NC(SC=2)C%10NC(=O)C3=CSC(N3)C(NC(=O)C=4NC(SC=4)/C(=C/C)NC(=O)C(NC(=O)C=5NC(SC=5)C6CC7O)C(O)C)CC(O)C(=O)OCc8cccc9c8c(c(n9)C(=O)SC%10)C)C |
| InChI | InChI | 1.03 | InChI=1S/C51H59N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-8,12-16,19-20,22,25,31-33,36-37,45-49,54,58-62,65-67H,9-11,17H2,1-4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t19-,20+,22?,25-,31-,32?,33-,36-,37?,45?,46?,47?,48?,49?/m0/s1 |
| InChIKey | InChI | 1.03 | QFWCIGZYXARNIT-SKQQRVKCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C=C1/NC(=O)[C@@H](NC(=O)C2=CS[C](N2)[C@H]3C[C@@H](O)C(=N[C]3C4=CS[C](N4)[C@@H]5CSC(=O)c6[nH]c7cccc(COC(=O)[C@@H](O)C[C@H](NC(=O)C8=CS[C]1N8)[C]9NC(=CS9)C(=O)N5)c7c6C)[C]%10NC(=CS%10)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC=C1NC(=O)[CH](NC(=O)C2=CS[C](N2)[CH]3C[CH](O)C(=N[C]3C4=CS[C](N4)[CH]5CSC(=O)c6[nH]c7cccc(COC(=O)[CH](O)C[CH](NC(=O)C8=CS[C]1N8)[C]9NC(=CS9)C(=O)N5)c7c6C)[C]%10NC(=CS%10)C(=O)N[CH](C)C(N)=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C\1/[C]2NC(=CS2)C(=O)N[C@H]3C[C@@H](C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SC[C@@H]([C]6NC(=CS6)[C]7[C@H](CC(C(=N7)[C]8NC(=CS8)C(=O)N[C@@H](C)C(=O)N)O)[C]9NC(=CS9)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)NC(=O)C1=CS[C]3N1)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=C1[C]2NC(=CS2)C(=O)NC3CC(C(=O)OCc4cccc5c4c(c([nH]5)C(=O)SCC([C]6NC(=CS6)[C]7C(CC(C(=N7)[C]8NC(=CS8)C(=O)NC(C)C(=O)N)O)[C]9NC(=CS9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)C1=CS[C]3N1)C)O |
