Structure of PDB 2rcx Chain B Binding Site BS01 |
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| Ligand ID | SM4 |
| InChI | InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1 |
| InChIKey | ZDYRJUZJSKGVDJ-MOEXGYKKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | B(C(c1cccc(c1)C=CC(=O)O)NC(=O)Cc2cccs2)(O)O | | CACTVS 3.341 | OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(C=CC(O)=O)c2 | | CACTVS 3.341 | OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(/C=C/C(O)=O)c2 | | OpenEye OEToolkits 1.5.0 | B([C@H](c1cccc(c1)\C=C\C(=O)O)NC(=O)Cc2cccs2)(O)O | | ACDLabs 10.04 | O=C(NC(B(O)O)c1cccc(\C=C\C(=O)O)c1)Cc2sccc2 |
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| Formula | C16 H16 B N O5 S |
| Name | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID;
(2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID |
| ChEMBL | CHEMBL429972 |
| DrugBank | |
| ZINC | ZINC000195285452
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| PDB chain | 2rcx Chain B Residue 964
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