PRD_000825
Summary
| Name: | ATKIDNLD peptide |
| Formula: | C37 H63 N10 O14 |
| Fomular weight: | 871.955 |
| Component type: | peptide-like |
| Polymer sequences: | ALA, THR, LYS, ILE, ASP, ASN, LEU, ASP |
| Non-polymer components: | |
| BIRD class: | Enzyme inhibitor |
| Represented as: | polymer |
| Families: | FAM_000361 |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alanyl-L-threonyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl) |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-14-(2-methylpropyl)-23-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C37H62N10O14/c1-7-17(4)28-36(60)45-24(15-27(52)53)35(59)43-22(13-25(39)49)34(58)42-21(12-16(2)3)33(57)44-23(14-26(50)51)32(56)40-18(5)30(54)47-29(19(6)48)37(61)41-20(31(55)46-28)10-8-9-11-38/h16-24,28-29,48H,7-15,38H2,1-6H3,(H2,39,49)(H,40,56)(H,41,61)(H,42,58)(H,43,59)(H,44,57)(H,45,60)(H,46,55)(H,47,54)(H,50,51)(H,52,53)/p+1/t17-,18+,19-,20-,21-,22-,23-,24-,28-,29-/m0/s1 |
| InChIKey | InChI | 1.03 | ASGLXLCTCAGAKW-FEFMTTLZSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)[C@@H](C)O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)[CH](C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])[C@@H](C)O)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)O)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
