BioLiP

PDB

BioLiP

PDB CCD ID:

57Z

Number of entries in BioLiP:

Chemical formula:

C21 H23 N3 O3 S

InChI:

InChI=1S/C21H23N3O3S/c1-13-9-14(2)19-15(10-13)11-16(20(27)23-19)12-24(7-8-25)21(28)22-17-3-5-18(26)6-4-17/h3-6,9-11,25-26H,7-8,12H2,1-2H3,(H,22,28)(H,23,27)

InChIKey:

GJJDKMIHKNXATK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
ACDLabs 12.01	O=C2Nc1c(C)cc(cc1C=C2CN(CCO)C(=S)Nc3ccc(cc3)O)C
OpenEye OEToolkits 1.9.2	Cc1cc(c2c(c1)C=C(C(=O)N2)CN(CCO)C(=S)Nc3ccc(cc3)O)C

Name:

1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea

ZINC:

ZINC000261101244

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).