PDB CCD ID: | 42R |
Number of entries in BioLiP: | 13 |
Chemical formula: | C13 H14 Br N O2 |
InChI: | InChI=1S/C13H14BrNO2/c1-13(17)8-15(2)11(7-12(13)16)9-3-5-10(14)6-4-9/h3-7,17H,8H2,1-2H3/t13-/m0/s1 |
InChIKey: | MVIALCCOVDELCS-ZDUSSCGKSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 1.7.6 | C[C@@]1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O | CACTVS 3.385 | CN1C[C@](C)(O)C(=O)C=C1c2ccc(Br)cc2 | ACDLabs 12.01 | Brc2ccc(C1=CC(=O)C(O)(C)CN1C)cc2 | OpenEye OEToolkits 1.7.6 | CC1(CN(C(=CC1=O)c2ccc(cc2)Br)C)O | CACTVS 3.385 | CN1C[C](C)(O)C(=O)C=C1c2ccc(Br)cc2 |
|
Name: | (3S)-6-(4-bromophenyl)-3-hydroxy-1,3-dimethyl-2,3-dihydropyridin-4(1H)-one |