PRD_000776
Summary
| Name: | Lyngbyastatin 7 |
| Formula: | C48 H66 N8 O12 |
| Fomular weight: | 947.084 |
| Component type: | peptide-like |
| Polymer sequences: | 6NA, GLN, THR, DBU, GLJ, PHE, YNM, VAL |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_001006 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-[(2R,5S,8R,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-(4-hydroxybenzyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-N~2~-hexanoyl-L-glutamamide |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(2S,5S,8S,11R,12S,15Z,18S)-15-ethylidene-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-21-oxidanyl-3,6,9,13,16,22-hexakis(oxidanylidene)-2-(phenylmethyl)-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(hexanoylamino)pentanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)CCC(NC(=O)CCCCC)C(=O)NC1C(=O)NC(\C(=O)NC4C(=O)N(C(C(=O)N(C)C(C(=O)NC(C(=O)OC1C)C(C)C)Cc2ccc(O)cc2)Cc3ccccc3)C(O)CC4)=C/C |
| InChI | InChI | 1.03 | InChI=1S/C48H66N8O12/c1-7-9-11-16-38(59)50-33(21-23-37(49)58)43(62)54-41-28(5)68-48(67)40(27(3)4)53-44(63)35(25-30-17-19-31(57)20-18-30)55(6)47(66)36(26-29-14-12-10-13-15-29)56-39(60)24-22-34(46(56)65)52-42(61)32(8-2)51-45(41)64/h8,10,12-15,17-20,27-28,33-36,39-41,57,60H,7,9,11,16,21-26H2,1-6H3,(H2,49,58)(H,50,59)(H,51,64)(H,52,61)(H,53,63)(H,54,62)/b32-8-/t28-,33?,34+,35+,36-,39-,40-,41+/m1/s1 |
| InChIKey | InChI | 1.03 | DZIGKKCSWPSVIO-FGRBGZOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)[N@@]4[C@H](O)CC[C@H](NC(=O)C(/NC1=O)=C/C)C4=O)C(C)C |
| SMILES | CACTVS | 3.370 | CCCCCC(=O)N[CH](CCC(N)=O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(O)cc2)N(C)C(=O)[CH](Cc3ccccc3)[N]4[CH](O)CC[CH](NC(=O)C(NC1=O)=CC)C4=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)Cc3ccccc3)C)Cc4ccc(cc4)O)C(C)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)Cc3ccccc3)C)Cc4ccc(cc4)O)C(C)C)C |
