Structure of PDB 8uuy Chain A Binding Site BS01 |
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| Ligand ID | Y2R |
| InChI | InChI=1S/C29H33N3O2S2/c1-19-7-8-24(34-12-11-32(3)4)17-26(19)29(33)31-20(2)21-14-22(27-6-5-13-35-27)16-23(15-21)28-10-9-25(18-30)36-28/h5-10,13-17,20H,11-12,18,30H2,1-4H3,(H,31,33) |
| InChIKey | LNRHXFDDRMUVPS-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C | | OpenEye OEToolkits 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C | | CACTVS 3.385 | C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4 | | CACTVS 3.385 | C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4 |
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| Formula | C29 H33 N3 O2 S2 |
| Name | N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide |
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| ZINC |
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| PDB chain | 8uuy Chain A Residue 401
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