PRD_001255
Summary
| Name: | Promothiocin A |
| Formula: | C36 H47 N11 O8 S2 |
| Fomular weight: | 825.957 |
| Component type: | peptide-like |
| Polymer sequences: | SER, BB9, VAL, GLY, MOZ, ALA, BB9, ALA, MOZ, NAK, ALA, NH2 |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S,7S,11R,12S,18R,19S,25R,29S)-5-{[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl}-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-(propan-2-yl)-10,24-dioxa-17,34-dithia-13,20,27,30,35,36,37,38-octaaza-6-azoniahexacyclo[30.2.1.1~8,11~.1~15,18~.1~22,25~.0~2,7~]octatriaconta-5,8,15,22,32-pentaene (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C(NC(=O)C6=[NH+]C5C=1NC(OC=1C)C(NC(=O)C=2NC(SC=2)C(NC(=O)C3=C(OC(N3)CNC(=O)C(NC(=O)C=4NC(SC=4)C5CC6)C(C)C)C)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C36H51N11O8S2/c1-13(2)24-32(52)38-10-23-45-26(18(7)54-23)33(53)41-16(5)35-43-21(11-56-35)30(50)40-15(4)34-47-25(17(6)55-34)27-19(36-44-22(12-57-36)31(51)46-24)8-9-20(42-27)29(49)39-14(3)28(37)48/h11-16,19,23-24,27,34-36,43-45,47H,8-10H2,1-7H3,(H2,37,48)(H,38,52)(H,39,49)(H,40,50)(H,41,53)(H,46,51)/p+1/t14-,15-,16-,19?,23?,24-,27-,34?,35?,36?/m0/s1 |
| InChIKey | InChI | 1.03 | XSQIKKJHCGUCQT-JFMSQWOUSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H]1NC(=O)C2=CS[C](N2)[C@H]3CCC(=[NH+][C]3C4=C(C)O[C](N4)[C@H](C)NC(=O)C5=CS[C](N5)[C@H](C)NC(=O)C6=C(C)O[C](CNC1=O)N6)C(=O)N[C@@H](C)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH]1NC(=O)C2=CS[C](N2)[CH]3CCC(=[NH+][C]3C4=C(C)O[C](N4)[CH](C)NC(=O)C5=CS[C](N5)[CH](C)NC(=O)C6=C(C)O[C](CNC1=O)N6)C(=O)N[CH](C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C]2NC(=C(O2)C)[C]3[C@H](CCC(=[NH+]3)C(=O)N[C@@H](C)C(=O)N)[C]4NC(=CS4)C(=O)N[C@H](C(=O)NC[C]5NC(=C(O5)C)C(=O)N[C@H]([C]6NC(=CS6)C(=O)N1)C)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1[C]2NC(=C(O2)C)[C]3C(CCC(=[NH+]3)C(=O)NC(C)C(=O)N)[C]4NC(=CS4)C(=O)NC(C(=O)NC[C]5NC(=C(O5)C)C(=O)NC([C]6NC(=CS6)C(=O)N1)C)C(C)C |
