PRD_002314
Summary
| Name: | INNN(ABU) Cyclic peptide inhibitor |
| Formula: | C22 H36 N8 O8 |
| Fomular weight: | 540.57 |
| Component type: | peptide-like |
| Polymer sequences: | ILE, ASN, ASN, ASN, ABU |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[(3~{S},6~{S},9~{S},12~{S})-6,9-bis(2-azanyl-2-oxidanylidene-ethyl)-12-[(2~{S})-butan-2-yl]-2,5,8,11,14-pentakis(oxidanylidene)-1,4,7,10,13-pentazacycloheptadec-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H36N8O8/c1-3-10(2)18-22(38)29-13(9-16(25)33)21(37)28-12(8-15(24)32)20(36)27-11(7-14(23)31)19(35)26-6-4-5-17(34)30-18/h10-13,18H,3-9H2,1-2H3,(H2,23,31)(H2,24,32)(H2,25,33)(H,26,35)(H,27,36)(H,28,37)(H,29,38)(H,30,34)/t10-,11-,12-,13-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | KIMFPUHREMFMIV-GKOAFATMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@@H]1NC(=O)CCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1NC(=O)CCCNC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(N)=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCCC(=O)N1)CC(=O)N)CC(=O)N)CC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC(=O)N)CC(=O)N)CC(=O)N |
