BioLiP

PDB

BioLiP

PDB CCD ID:

42R

Number of entries in BioLiP:

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
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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).