PRD_000705
Summary
| Name: | MICROGININ FR1 |
| Formula: | C38 H57 N5 O9 |
| Fomular weight: | 727.887 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, MLE, TYR, TYR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R,3R)-3-amino-2-hydroxydecanoyl]-L-alanyl-N-methyl-L-leucyl-L-tyrosyl-L-tyrosine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-3-azanyl-2-oxidanyl-decanoyl]amino]propanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(O)cc1)Cc2ccc(O)cc2)CC(C)C)C)C(O)C(N)CCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C38H57N5O9/c1-6-7-8-9-10-11-29(39)33(46)36(49)40-24(4)37(50)43(5)32(20-23(2)3)35(48)41-30(21-25-12-16-27(44)17-13-25)34(47)42-31(38(51)52)22-26-14-18-28(45)19-15-26/h12-19,23-24,29-33,44-46H,6-11,20-22,39H2,1-5H3,(H,40,49)(H,41,48)(H,42,47)(H,51,52) |
| InChIKey | InChI | 1.03 | BQGPJXHWGIKJKY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O |
| SMILES | CACTVS | 3.370 | CCCCCCC[CH](N)[CH](O)C(=O)N[CH](C)C(=O)N(C)[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCC[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCC(C(C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)O)N |
