PRD_000561
Summary
| Name: | FR901277 |
| Formula: | C47 H63 N9 O13 |
| Fomular weight: | 962.056 |
| Component type: | peptide-like |
| Polymer sequences: | ALQ, CIR, THR, DBU, GLJ, PHE, TYJ, VAL |
| Non-polymer components: | |
| BIRD class: | Antiinflammatory |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1R,15S,18R,21Z,24R,27R,29R,34S,37S)-29-benzyl-21-ethylidene-5,6,27-trihydroxy-31,37-dimethyl-10,16,19,22,30,32,35,38-octaoxo-34-(propan-2-yl)-36-oxa-9,11,17,20,23,28,31,33-octaazatetracyclo[16.13.6.1~24,28~.0~3,8~]octatriaconta-3,5,7-trien-15-yl]-2-methylpropanamide (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2NC(C(=O)OC(C)C3NC(=O)C(NC(=O)C(C)C)CCCNC(=O)Nc1cc(O)c(O)cc1CC2N(C(=O)C(N4C(=O)C(NC(=O)C(=C/C)/NC3=O)CCC4O)Cc5ccccc5)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C47H63N9O13/c1-8-28-40(61)51-30-16-17-36(59)56(44(30)65)33(19-26-13-10-9-11-14-26)45(66)55(7)32-20-27-21-34(57)35(58)22-31(27)52-47(68)48-18-12-15-29(50-39(60)24(4)5)41(62)54-38(43(64)49-28)25(6)69-46(67)37(23(2)3)53-42(32)63/h8-11,13-14,21-25,29-30,32-33,36-38,57-59H,12,15-20H2,1-7H3,(H,49,64)(H,50,60)(H,51,61)(H,53,63)(H,54,62)(H2,48,52,68)/t25-,29+,30+,32-,33?,36-,37+,38-/m1/s1 |
| InChIKey | InChI | 1.03 | MHMMGTGXNPFNAJ-JUOPGRSDSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C\C=C1/NC(=O)[C@H]2NC(=O)[C@H](CCCNC(=O)Nc3cc(O)c(O)cc3C[C@H](N(C)C(=O)[C@H](Cc4ccccc4)[N@]5[C@H](O)CC[C@H](NC1=O)C5=O)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]2C)NC(=O)C(C)C |
| SMILES | CACTVS | 3.370 | CC=C1NC(=O)[CH]2NC(=O)[CH](CCCNC(=O)Nc3cc(O)c(O)cc3C[CH](N(C)C(=O)[CH](Cc4ccccc4)[N]5[CH](O)CC[CH](NC1=O)C5=O)C(=O)N[CH](C(C)C)C(=O)O[CH]2C)NC(=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C\1/C(=O)N[C@H]2CCC(N(C2=O)[C@H](C(=O)N([C@H]3Cc4cc(c(cc4NC(=O)NCCC[C@@H](C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)Cc5ccccc5)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C3Cc4cc(c(cc4NC(=O)NCCCC(C(=O)NC(C(OC(=O)C(NC3=O)C(C)C)C)C(=O)N1)NC(=O)C(C)C)O)O)C)Cc5ccccc5)O |
