SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O S

InChI:

InChI=1S/C15H15N3OS/c1-2-6-12-11(5-1)13-14(17-9-18-15(13)20-12)16-8-10-4-3-7-19-10/h3-4,7,9H,1-2,5-6,8H2,(H,16,17,18)

InChIKey:

OZBAWCPXMIEVSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4
ACDLabs 12.01	c1nc(c2c(n1)sc3CCCCc23)NCc4ccco4
CACTVS 3.385	C1CCc2c(C1)sc3ncnc(NCc4occc4)c23

Name:

N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

ChEMBL:

ZINC:

ZINC000000364359

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).