BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKS

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N O4 S

InChI:

InChI=1S/C16H14BrNO4S/c17-15-8-14(6-5-12(15)10-19)23(21,22)18-9-13(20)7-11-3-1-2-4-16(11)18/h1-6,8,10,13,20H,7,9H2/t13-/m1/s1

InChIKey:

DJFVYYBDISBIMS-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C[C@H](CN2S(=O)(=O)c3ccc(c(c3)Br)C=O)O
CACTVS 3.385	O[C@H]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3
CACTVS 3.385	O[CH]1CN(c2ccccc2C1)[S](=O)(=O)c3ccc(C=O)c(Br)c3

Name:

2-bromanyl-4-[[(3~{R})-3-oxidanyl-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).