PRD_000409
Summary
| Name: | MAZ-PY-(ALPHA ME)PY-N-NH2 |
| Formula: | C31 H37 N5 O15 P2 |
| Fomular weight: | 781.598 |
| Component type: | peptide-like |
| Polymer sequences: | MAZ, PTR, PTM, ASN |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000281 |
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3-aminobenzyl)oxy]carbonyl}-O-phosphono-L-tyrosyl-alpha-methyl-O-phosphono-L-tyrosyl-L-asparagine |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[(3-aminophenyl)methoxycarbonylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]-2-methyl-3-(4-phosphonooxyphenyl)propanoyl]amino]-4-azanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1cccc(N)c1)Cc2ccc(OP(=O)(O)O)cc2)(C)Cc3ccc(OP(=O)(O)O)cc3)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C31H37N5O15P2/c1-31(29(41)34-25(28(39)40)15-26(33)37,16-19-7-11-23(12-8-19)51-53(46,47)48)36-27(38)24(14-18-5-9-22(10-6-18)50-52(43,44)45)35-30(42)49-17-20-3-2-4-21(32)13-20/h2-13,24-25H,14-17,32H2,1H3,(H2,33,37)(H,34,41)(H,35,42)(H,36,38)(H,39,40)(H2,43,44,45)(H2,46,47,48)/t24?,25?,31-/m0/s1 |
| InChIKey | InChI | 1.03 | KAKOJYUHKPTLLQ-DKVSQIIISA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@](Cc1ccc(O[P](O)(O)=O)cc1)(NC(=O)[C@H](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)OCc3cccc(N)c3)C(=O)N[C@@H](CC(N)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | C[C](Cc1ccc(O[P](O)(O)=O)cc1)(NC(=O)[CH](Cc2ccc(O[P](O)(O)=O)cc2)NC(=O)OCc3cccc(N)c3)C(=O)N[CH](CC(N)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@](Cc1ccc(cc1)OP(=O)(O)O)(C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](Cc2ccc(cc2)OP(=O)(O)O)NC(=O)OCc3cccc(c3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(Cc1ccc(cc1)OP(=O)(O)O)(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(Cc2ccc(cc2)OP(=O)(O)O)NC(=O)OCc3cccc(c3)N |
