BioLiP

PDB

BioLiP

PDB CCD ID:

EK7

Number of entries in BioLiP:

Chemical formula:

C19 H17 N5 O S

InChI:

InChI=1S/C19H17N5OS/c1-24(2)18-16-14(15(9-20)26-18)7-6-11-10-21-19(23-17(11)16)22-12-4-3-5-13(25)8-12/h3-5,8,10,25H,6-7H2,1-2H3,(H,21,22,23)

InChIKey:

AGUVBYOGMNUYPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc3sc(c2c1nc(ncc1CCc23)Nc4cccc(O)c4)N(C)C
OpenEye OEToolkits 1.7.6	CN(C)c1c-2c(c(s1)C#N)CCc3c2nc(nc3)Nc4cccc(c4)O
CACTVS 3.370	CN(C)c1sc(C#N)c2CCc3cnc(Nc4cccc(O)c4)nc3c12

Name:

9-(dimethylamino)-2-[(3-hydroxyphenyl)amino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carbonitrile

ZINC:

ZINC000071788651

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).