PRD_001077
Summary
| Name: | Cul1WHB-Dcn1P-stapled acetylated |
| Formula: | C71 H133 N17 O16 Se |
| Fomular weight: | 1559.88 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, MSE, ILE, LYS, LEU, MK8, SER, LEU, LYS, MK8, GLN, LYS, LYS |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Families: | FAM_000332 |
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(2R,5S,8S,11S,15Z,20S)-20-({N-[(2S)-2-(acetylamino)-4-(methylselanyl)butanoyl]-L-isoleucyl-6-ammonio-L-norleucyl-L-leucyl}amino)-8-(4-ammoniobutyl)-2-(hydroxymethyl)-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl]carbonyl}-L-glutaminyl-6-ammonio-L-norleucyl-6-ammonionorleucine |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2S,3S)-2-[[(2S)-2-acetamido-4-methylselanyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-6-[[(2S)-1-[[(3S,6S,9S,12S,16Z,21S)-21-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(2S)-6-azaniumyl-1-oxidanyl-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-5-azanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-(4-azaniumylbutyl)-9-(hydroxymethyl)-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCC[NH3+])CCCC[NH3+])CCC(=O)N)(CCCC=CCCC1)C)CCCC[NH3+])CC(C)C)CO)C)CC(C)C)CCCC[NH3+])C(C)CC)CC[Se]C)C |
| InChI | InChI | 1.03 | InChI=1S/C71H129N17O16Se/c1-11-45(6)57(86-61(95)51(32-39-105-10)77-46(7)90)66(100)80-48(27-17-23-36-73)59(93)83-54(41-44(4)5)65(99)88-71(9)34-21-15-13-12-14-20-33-70(8,87-64(98)49(28-18-24-37-74)79-62(96)53(40-43(2)3)82-63(97)55(42-89)85-69(71)104)68(103)84-50(30-31-56(76)91)60(94)78-47(26-16-22-35-72)58(92)81-52(67(101)102)29-19-25-38-75/h12-13,43-45,47-55,57,89H,11,14-42,72-75H2,1-10H3,(H2,76,91)(H,77,90)(H,78,94)(H,79,96)(H,80,100)(H,81,92)(H,82,97)(H,83,93)(H,84,103)(H,85,104)(H,86,95)(H,87,98)(H,88,99)(H,101,102)/p+4/b13-12-/t45-,47-,48-,49-,50-,51-,52?,53-,54-,55?,57+,70-,71-/m0/s1 |
| InChIKey | InChI | 1.03 | JBSNIMRLEFVMLX-NNBYUKFQSA-R |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)[C@H](CC[Se]C)NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)[CH](CC[Se]C)NC(C)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CC(C)C)C(=O)N[C]1(C)CCCC=CCCC[C](C)(NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC1=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@]1(CCC/C=C\CCC[C@@](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(C)C)CCCC[NH3+])(C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O)C)NC(=O)[C@H](CC[Se]C)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C(C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC1(CCCC=CCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)CC(C)C)CCCC[NH3+])(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O)C)NC(=O)C(CC[Se]C)NC(=O)C |
