Structure of PDB 4qqn Chain A Binding Site BS01 |
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Ligand ID | 3BQ |
InChI | InChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24) |
InChIKey | NYAKHMNXWJGORW-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN | CACTVS 3.385 | NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2 | ACDLabs 12.01 | O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3 |
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Formula | C19 H26 N4 O |
Name | 1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea |
ChEMBL | CHEMBL4101037 |
DrugBank | |
ZINC | ZINC000098208424
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PDB chain | 4qqn Chain A Residue 601
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