PRD_001232
Summary
| Name: | Alpha-conotoxin ImI mutant |
| Formula: | C54 H84 N20 O15 S4 |
| Fomular weight: | 1381.63 |
| Component type: | peptide-like |
| Polymer sequences: | GLY, 81S, ALA, SER, ASP, PRO, ARG, CYS, ALA, TRP, ARG, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Toxin |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | {[(3S,6R,9S,12S,15S,18R,22S,24S,27S,30S,33S,38aS)-18-carbamoyl-33-(carboxymethyl)-24-(glycylamino)-30-(hydroxymethyl)-12-(1H-indol-3-ylmethyl)-9,27-dimethyl-1,4,7,10,13,16,25,28,31,34-decaoxotetratriacontahydro-1H,22H-6,22-(methanodithiomethano)pyrrolo[2,1-v][1,2,5,8,11,14,17,20,23,26,29,32]dithiadecaazacyclohexatriacontine-3,15-diyl]bis(propane-3,1-diylimino)}bis(aminomethaniminium) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN)CC3SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C1=O)CCC2)CCCNC(=[NH2+])\N)CSSC3)C)Cc5c4ccccc4nc5)CCCNC(=[NH2+])\N)C(=O)N)C)CO |
| InChI | InChI | 1.03 | InChI=1S/C54H82N20O15S4/c1-25-43(80)69-33(16-27-20-63-30-9-4-3-8-29(27)30)48(85)67-31(10-5-13-61-53(57)58)45(82)72-37(42(56)79)23-92-93-28-17-34(66-40(76)19-55)47(84)64-26(2)44(81)71-36(21-75)49(86)70-35(18-41(77)78)52(89)74-15-7-12-39(74)51(88)68-32(11-6-14-62-54(59)60)46(83)73-38(50(87)65-25)24-91-90-22-28/h3-4,8-9,20,25-26,28,31-39,63,75H,5-7,10-19,21-24,55H2,1-2H3,(H2,56,79)(H,64,84)(H,65,87)(H,66,76)(H,67,85)(H,68,88)(H,69,80)(H,70,86)(H,71,81)(H,72,82)(H,73,83)(H,77,78)(H4,57,58,61)(H4,59,60,62)/p+2/t25-,26-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 |
| InChIKey | InChI | 1.03 | BADHHOJABMXBJC-MXSIBXQMSA-P |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](C[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2)SSC[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(N)=O |
| SMILES | CACTVS | 3.385 | C[CH]1NC(=O)[CH]2CSSC[CH](C[CH](NC(=O)CN)C(=O)N[CH](C)C(=O)N[CH](CO)C(=O)N[CH](CC(O)=O)C(=O)N3CCC[CH]3C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N2)SSC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](Cc4c[nH]c5ccccc45)NC1=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H](C[C@@H](C(=O)N1)NC(=O)CN)SSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)C(=O)N)CCCNC(=[NH2+])N)CC(=O)O)CO |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC(CC(C(=O)N1)NC(=O)CN)SSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C)Cc4c[nH]c5c4cccc5)CCCNC(=[NH2+])N)C(=O)N)CCCNC(=[NH2+])N)CC(=O)O)CO |
