BioLiP

PDB

BioLiP

PDB CCD ID:

5VP

Number of entries in BioLiP:

Chemical formula:

C19 H14 Cl N3 O S

InChI:

InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-6-8-14(24)9-7-12)16-15(11-25-18(16)23-19)13-4-2-1-3-5-13/h1-9,11,24H,10H2,(H,21,22,23)

InChIKey:

NNBAZKOESMUGEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(CNc2nc(Cl)nc3scc(c4ccccc4)c23)cc1
ACDLabs 12.01	Oc1ccc(cc1)CNc1nc(Cl)nc2scc(c12)c1ccccc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2csc3c2c(nc(n3)Cl)NCc4ccc(cc4)O

Name:

4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol

ChEMBL:

CHEMBL5173390

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).