BioLiP

PDB

BioLiP

PDB CCD ID:

TVB

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O3 S

InChI:

InChI=1S/C17H17NO3S/c1-13-6-9-15-4-2-3-5-17(15)18(13)22(20,21)16-10-7-14(12-19)8-11-16/h2-5,7-8,10-13H,6,9H2,1H3/t13-/m1/s1

InChIKey:

RSNAWSDGPBFBEZ-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CCc2ccccc2N1S(=O)(=O)c3ccc(cc3)C=O
OpenEye OEToolkits 2.0.7	C[C@@H]1CCc2ccccc2N1S(=O)(=O)c3ccc(cc3)C=O
CACTVS 3.385	C[C@@H]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3
CACTVS 3.385	C[CH]1CCc2ccccc2N1[S](=O)(=O)c3ccc(C=O)cc3

Name:

4-[[(2~{R})-2-methyl-3,4-dihydro-2~{H}-quinolin-1-yl]sulfonyl]benzaldehyde

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).