PRD_002409
Summary
| Name: | UDP-MurNAc-pentapeptide |
| Formula: | C37 H58 N8 O26 P2 S |
| Fomular weight: | 1124.907 |
| Component type: | peptide-like |
| Polymer sequences: | UDP, MUB, ALA, FGA, CYS, DAL, DAL |
| Non-polymer components: | |
| BIRD class: | Substrate analog |
| Represented as: | polymer |
| Description: | Peptidoglycan precursor analogue |
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-oxidanylidene-5-[[(2~{R})-1-oxidanylidene-1-[[(2~{R})-1-oxidanylidene-1-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]propan-2-yl]amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H58N8O26P2S/c1-13(29(53)40-15(3)34(57)58)39-32(56)19(12-74)42-22(48)7-6-18(35(59)60)43-30(54)14(2)38-31(55)16(4)67-28-24(41-17(5)47)36(69-20(10-46)26(28)51)70-73(64,65)71-72(62,63)66-11-21-25(50)27(52)33(68-21)45-9-8-23(49)44-37(45)61/h8-9,13-16,18-21,24-28,33,36,46,50-52,74H,6-7,10-12H2,1-5H3,(H,38,55)(H,39,56)(H,40,53)(H,41,47)(H,42,48)(H,43,54)(H,57,58)(H,59,60)(H,62,63)(H,64,65)(H,44,49,61)/t13-,14+,15-,16-,18-,19+,20-,21-,24-,25-,26-,27-,28-,33-,36-/m1/s1 |
| InChIKey | InChI | 1.06 | BOZDMWYKWGACGD-JJDDAUBASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CS)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)[CH](C)NC(=O)[CH](CS)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CS)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)NC(CCC(=O)NC(CS)C(=O)NC(C)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
