BioLiP

PDB

BioLiP

PDB CCD ID:

MK3

Number of entries in BioLiP:

Chemical formula:

C20 H15 N5 O2 S

InChI:

InChI=1S/C20H15N5O2S/c1-22-19(27)17-9-12-3-2-11(8-16(12)28-17)14-10-13(4-5-15(14)26)24-18-6-7-23-20(21)25-18/h2-10,26H,1H2,(H3,21,23,24,25)

InChIKey:

KCQAKLMJFBAMFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C=NC(=O)c1cc2ccc(cc2s1)c3cc(ccc3O)Nc4ccnc(n4)N
CACTVS 3.352	Nc1nccc(Nc2ccc(O)c(c2)c3ccc4cc(sc4c3)C(=O)N=C)n1

Name:

6-{5-[(2-aminopyrimidin-4-yl)amino]-2-hydroxyphenyl}-N-methylidene-1-benzothiophene-2-carboxamide;
6-(5-(2-aminopyrimidin-4-ylamino)-2-hydroxyphenyl)-N-methylbenzo[b]thiophene-2-carboxamide

ZINC:

ZINC000058650277

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).