PRD_001212
Summary
| Name: | LEDGF peptide |
| Formula: | C28 H48 N9 O10 S2 |
| Fomular weight: | 734.865 |
| Component type: | peptide-like |
| Polymer sequences: | ACE, CYS, LYS, ILE, ASP, ASN, CYS, NH2 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(4S,7R,10S,13S,16S,19S)-19-(acetylamino)-7-(2-amino-2-oxoethyl)-13-[(2R)-butan-2-yl]-4-carbamoyl-10-(carboxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-16-yl]butan-1-aminium |
| OpenEye OEToolkits | 1.7.6 | 4-[(4R,7S,10S,13S,16S,19R)-19-acetamido-4-aminocarbonyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-10-(2-hydroxy-2-oxoethyl)-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]butylazanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N)CSSCC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C28H47N9O10S2/c1-4-13(2)22-28(47)35-17(10-21(40)41)26(45)34-16(9-20(30)39)25(44)36-18(23(31)42)11-48-49-12-19(32-14(3)38)27(46)33-15(24(43)37-22)7-5-6-8-29/h13,15-19,22H,4-12,29H2,1-3H3,(H2,30,39)(H2,31,42)(H,32,38)(H,33,46)(H,34,45)(H,35,47)(H,36,44)(H,37,43)(H,40,41)/p+1/t13?,15-,16-,17-,18?,19-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | IVIICVAAUCJYCJ-BFZHBIDGSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(N)=O)NC(C)=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CSSC[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(N)=O)NC(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](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCCC[NH3+])NC(=O)C)C(=O)N)CC(=O)N)CC(=O)O |
