BioLiP

PDB

BioLiP

PDB CCD ID:

EGB

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O2 S

InChI:

InChI=1S/C16H18N2O2S/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-4-3-5-10(19)6-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)/t14-/m0/s1

InChIKey:

RUOOPLOUUAYNPY-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1(CC2=C([C@@H](NC(=S)N2)c3cccc(c3)O)C(=O)C1)C
ACDLabs 10.04	O=C3C1=C(NC(=S)NC1c2cccc(O)c2)CC(C3)(C)C
OpenEye OEToolkits 1.6.1	CC1(CC2=C(C(NC(=S)N2)c3cccc(c3)O)C(=O)C1)C
CACTVS 3.352	CC1(C)CC(=O)C2=C(C1)NC(=S)N[CH]2c3cccc(O)c3
CACTVS 3.352	CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c3cccc(O)c3

Name:

(4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE

ChEMBL:

CHEMBL1213955

ZINC:

ZINC000022309237

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).