PRD_001214
Summary
| Name: | PKIDN(DPR) peptide |
| Formula: | C30 H49 N8 O9 |
| Fomular weight: | 665.758 |
| Component type: | peptide-like |
| Polymer sequences: | PRO, LYS, ILE, ASP, ASN, DPR |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | cyclo(L-alpha-aspartyl-L-asparaginyl-D-prolyl-L-prolyl-6-ammonio-L-norleucyl-L-isoleucyl) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1C(=O)NC(C(=O)N3C(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)CCCC[NH3+])CCC2)CCC3)CC(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C30H48N8O9/c1-3-16(2)24-28(45)34-18(15-23(40)41)26(43)35-19(14-22(32)39)29(46)38-13-7-10-21(38)30(47)37-12-6-9-20(37)27(44)33-17(25(42)36-24)8-4-5-11-31/h16-21,24H,3-15,31H2,1-2H3,(H2,32,39)(H,33,44)(H,34,45)(H,35,43)(H,36,42)(H,40,41)/p+1/t16-,17-,18+,19+,20?,21+,24?/m1/s1 |
| InChIKey | InChI | 1.03 | KIAFWZKFKYWNTN-LLZGDSCHSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)[CH]3CCCN3C(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=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)N2CCC[C@@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)N1)CCCC[NH3+])CC(=O)N)CC(=O)O |
