PRD_000212
Summary
| Name: | Microcystin LR |
| Formula: | C49 H75 N10 O12 |
| Fomular weight: | 996.18 |
| Component type: | peptide-like |
| Polymer sequences: | DAL, LEU, ACB, ARG, 1ZN, FGA, DAM |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
| Families: | FAM_000088 |
| Program | Version | Name |
| ACDLabs | 12.01 | amino({3-[(5R,8S,11R,12S,15S,18S,19S,22R)-11,22-dicarboxy-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-15-yl]propyl}amino)methaniminium |
| OpenEye OEToolkits | 1.7.6 | [azanyl-[3-[(5R,8S,11R,12S,15S,18S,19S,22R)-11,22-dicarboxy-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacos-15-yl]propylamino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C2NC(=O)C(NC(=O)C(NC(=O)/C(=C)N(C(=O)CCC(NC(=O)C(C(\C=C\C(=C\C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C2C)CCCNC(=[NH2+])\N)C)C(=O)O)C)C)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/p+1/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 |
| InChIKey | InChI | 1.03 | ZYZCGGRZINLQBL-GWRQVWKTSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)C(=C)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)C=CC(=CC(C)C(Cc2ccccc2)OC)C |
