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| Ligand ID | A1ASN |
| InChI | InChI=1S/C31H34N2O3/c1-2-16-32-19-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)17-25(28)18-31(14-15-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,17,22,29,34H,2,14-16,18-21H2,1H3/t29-/m1/s1 |
| InChIKey | LOIMCQIANZASAV-GDLZYMKVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O | | CACTVS 3.385 | CCCN1CC(COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 | | CACTVS 3.385 | CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1 | | OpenEye OEToolkits 2.0.7 | CCCN1CC(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O | | ACDLabs 12.01 | CCCN1CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1 |
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| Formula | C31 H34 N2 O3 |
| Name | [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9bu1 Chain A Residue 601
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[View ligand structure]
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