Compound UDF
Identifiers
- Canonical SMILES:
C[C@H]1OC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](O)CCN2C(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](CCN=[N]=N)NC(=O)[C@H]1NC(=O)c5ncccc5O)c6ccccc6
SMILES not interpretable. The PDB SMILES could not be interpreted by RDKit; chemical descriptors were computed from the InChI instead. - InChi:
InChI=1S/C43H51N10O10/c1-25-34(48-39(58)36-33(55)16-9-19-45-36)38(57)47-29(17-20-46-50-44)40(59)52-21-10-15-30(52)41(60)51(2)32(23-26-11-5-3-6-12-26)42(61)53-22-18-28(54)24-31(53)37(56)49-35(43(62)63-25)27-13-7-4-8-14-27/h3-9,11-14,16,19,25,28-32,34-35,44,54-55H,10,15,17-18,20-24H2,1-2H3,(H,47,57)(H,48,58)(H,49,56)/t25-,28-,29-,30+,31+,32+,34+,35+/m1/s1
- InChiKey:
GGUGHAXGYRHUOM-RILDDUCRSA-N
- SMARTS:
[#6]-[#6@@H]1-[#6@@H](-[#6](=[#7]-[#6@H](-[#6]-[#6]-[#7]-[#7]=[#7])-[#6](-[#7]2-[#6]-[#6]-[#6]-[#6@H]-2-[#6](-[#7](-[#6])-[#6@@H](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6](-[#7]2-[#6]-[#6]-[#6@H](-[#6]-[#6@H]-2-[#6](=[#7]-[#6@@H](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#8]-1)-[#8])-[#8])=[#8])=[#8])=[#8])-[#8])-[#7]=[#6](-[#6]1:[#6](:[#6]:[#6]:[#6]:[#7]:1)-[#8])-[#8]
Chemistry rules InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
UDF
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 8e32 | Aug. 16, 2022 | No publication |
Physicochemical filters InChI-derived. The PDB SMILES could not be interpreted by RDKit, the chemical descriptors on this page were computed from the compound's InChI instead.
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 867.38 g/mol | |||
| HBA | 13 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | 2.78 | |||
| TPSA | 288.66 | |||
| RB | 9 |