BioLiP

PDB

BioLiP

PDB CCD ID:

LXG

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O S

InChI:

InChI=1S/C18H19N3OS/c1-21(2)10-15-19-16-13-9-12(6-5-11-3-4-11)7-8-14(13)23-17(16)18(22)20-15/h5-9,11H,3-4,10H2,1-2H3,(H,19,20,22)/b6-5+

InChIKey:

CPHAAKSWOQSYIW-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)C=CC4CC4
OpenEye OEToolkits 1.7.0	CN(C)CC1=Nc2c3cc(ccc3sc2C(=O)N1)/C=C/C4CC4
CACTVS 3.352	CN(C)CC1=Nc2c(sc3ccc(C=CC4CC4)cc23)C(=O)N1
CACTVS 3.352	CN(C)CC1=Nc2c(sc3ccc(/C=C/C4CC4)cc23)C(=O)N1
ACDLabs 11.02	O=C2NC(=Nc1c4c(sc12)ccc(/C=C/C3CC3)c4)CN(C)C

Name:

8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL576387

ZINC:

ZINC000044715907

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).