BioLiP

PDB

BioLiP

PDB CCD ID:

K5E

Number of entries in BioLiP:

Chemical formula:

C14 H16 N2 O2 S

InChI:

InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1

InChIKey:

RZXURKNWIBRDDX-YPMHNXCESA-N

SMILES:

Software	SMILES
ACDLabs 11.02	S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
CACTVS 3.352	O[CH]1CCCC2=C1[CH](NC(=S)N2)c3cccc(O)c3
CACTVS 3.352	O[C@@H]1CCCC2=C1[C@@H](NC(=S)N2)c3cccc(O)c3
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)O)C2C3=C(CCCC3O)NC(=S)N2
OpenEye OEToolkits 1.7.0	c1cc(cc(c1)O)[C@H]2C3=C(CCCC3O)NC(=S)N2

Name:

(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione

ZINC:

ZINC000103547347

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).