PRD_002399
Summary
| Name: | |
| Formula: | C45 H68 N10 O11 S |
| Fomular weight: | 957.147 |
| Component type: | peptide-like |
| Polymer sequences: | DCY, PRO, LWI, HYP, GLU, DPR, DLY, NLE |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | polymer |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C45H68N10O11S/c1-2-3-12-29-39(60)52-33(25-67)45(66)54-20-9-15-35(54)41(62)51-32(21-26-10-4-5-11-27(26)23-47)44(65)55-24-28(56)22-36(55)42(63)50-31(16-17-37(57)58)43(64)53-19-8-14-34(53)40(61)49-30(38(59)48-29)13-6-7-18-46/h4-5,10-11,28-36,56,67H,2-3,6-9,12-25,46-47H2,1H3,(H,48,59)(H,49,61)(H,50,63)(H,51,62)(H,52,60)(H,57,58)/t28-,29+,30-,31+,32+,33-,34-,35+,36+/m1/s1 |
| InChIKey | InChI | 1.06 | DLSVEFWZIJIQNU-VXMZCOAMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](Cc4ccccc4CN)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CS)NC1=O |
| SMILES | CACTVS | 3.385 | CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)[CH]2CCCN2C(=O)[CH](CCC(O)=O)NC(=O)[CH]3C[CH](O)CN3C(=O)[CH](Cc4ccccc4CN)NC(=O)[CH]5CCCN5C(=O)[CH](CS)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@@H]4C(=O)N[C@@H](C(=O)N1)CCCCN)CCC(=O)O)O)Cc5ccccc5CN)CS |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)N1)CCCCN)CCC(=O)O)O)Cc5ccccc5CN)CS |
