H3K
Summary
| Name: | 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea |
| Formula: | C17 H17 Br N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 417.26 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea |
| OpenEye OEToolkits | 1.7.6 | 1-[5-bromanyl-2-[(3R)-3-oxidanylpiperidin-1-yl]phenyl]-3-(5-cyanopyrazin-2-yl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3 |
| InChI | InChI | 1.03 | InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | BBKALDDXSCLMBB-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N |
| SMILES | CACTVS | 3.370 | O[CH]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[C@H](C3)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCCC(C3)O |
