PRD_000901
Summary
| Name: | thiomuracin A derivative |
| Formula: | C53 H54 N13 O9 S6 |
| Fomular weight: | 1209.468 |
| Component type: | peptide-like |
| Polymer sequences: | SER, BB9, ASN, BB6, H14, BB9, TYR, 05N, BB9, BB9, MH6, BB9, NH2 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000096 |
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-{(1R,5S,6S,7R,8R,12S,18R,19S,25R,26S,32R,33S,38R)-26-(2-amino-2-oxoethyl)-8-hydroxy-12-(4-hydroxybenzyl)-19-[(R)-hydroxy(phenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decaazaoctacyclo[37.2.1.1~2,5~.1~15,18~.1~22,25~.1~29,32~.0~6,10~.0~33,38~]hexatetraconta-2,15,22,29,36,39-hexaen-36-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=1NC(SC=1)C8=NC7C=2NC(SC=2)C=3NC(SC=3)C%11N(C(=O)C(NC(=O)C=4NC(SC=4)C(NC(=O)C5=C(SC(N5)C(NC(=O)C6=CSC(N6)C7CC8)CC(=O)N)C)C(O)c9ccccc9)Cc%10ccc(O)cc%10)CC(O)C%11C |
| InChI | InChI | 1.03 | InChI=1S/C53H61N13O9S6/c1-22-36(68)16-66-41(22)52-63-35(21-80-52)49-59-31(17-77-49)39-27(12-13-28(56-39)48-60-32(18-78-48)43(55)71)47-61-33(19-76-47)44(72)57-29(15-37(54)69)50-65-38(23(2)81-50)46(74)64-40(42(70)25-6-4-3-5-7-25)51-62-34(20-79-51)45(73)58-30(53(66)75)14-24-8-10-26(67)11-9-24/h3-11,17-22,27,29-30,36,39-42,47-52,59-63,65,67-68,70H,12-16H2,1-2H3,(H2,54,69)(H2,55,71)(H,57,72)(H,58,73)(H,64,74)/t22-,27-,29-,30-,36-,39?,40-,41-,42+,47?,48?,49?,50?,51?,52?/m0/s1 |
| InChIKey | InChI | 1.03 | ATGGYSUQKGVIJU-CHAJGHGESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1[C@@H](O)CN2[C@@H]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5N=C(CC[C@@H]5[C]6NC(=CS6)C(=O)N[C@@H](CC(N)=O)[C]7NC(=C(C)S7)C(=O)N[C@H]([C]8NC(=CS8)C(=O)N[C@@H](Cc9ccc(O)cc9)C2=O)[C@H](O)c%10ccccc%10)[C]%11NC(=CS%11)C(N)=O |
| SMILES | CACTVS | 3.370 | C[CH]1[CH](O)CN2[CH]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5N=C(CC[CH]5[C]6NC(=CS6)C(=O)N[CH](CC(N)=O)[C]7NC(=C(C)S7)C(=O)N[CH]([C]8NC(=CS8)C(=O)N[CH](Cc9ccc(O)cc9)C2=O)[CH](O)c%10ccccc%10)[C]%11NC(=CS%11)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@H](CN2[C@@H]1[C]3NC(=CS3)[C]4NC(=CS4)[C]5[C@H](CCC(=N5)[C]6NC(=CS6)C(=O)N)[C]7NC(=CS7)C(=O)N[C@H]([C]8NC(=C(S8)C)C(=O)N[C@H]([C]9NC(=CS9)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O)[C@@H](c1ccccc1)O)CC(=O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(CN2C1[C]3NC(=CS3)[C]4NC(=CS4)[C]5C(CCC(=N5)[C]6NC(=CS6)C(=O)N)[C]7NC(=CS7)C(=O)NC([C]8NC(=C(S8)C)C(=O)NC([C]9NC(=CS9)C(=O)NC(C2=O)Cc1ccc(cc1)O)C(c1ccccc1)O)CC(=O)N)O |
