Cyclolinopeptide H
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3785507 | |
| PubChem: | 10558089 | |
| IUPAC: | (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone | |
| Standard InChI: | InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1 | |
| Standard InChI Key: | RGLVOQUKDGQVGR-MYFHKKGJSA-N | |
| SMILES: | CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCS(=O)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C | |
Molecular propeties
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| AlogP: | -2.814 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 8 | |
| Rotatable bonds: | 16 | |
| Number of rings: | 6 | |
| Molecular Weight: | 1081.51 | |
| Topological polar surface area: | 301 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.5 | |
| Number of carbons: | 56 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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