BioLiP

PDB

BioLiP

PDB CCD ID:

A1BX1

Number of entries in BioLiP:

Chemical formula:

C15 H13 N5 S

InChI:

InChI=1S/C15H13N5S/c1-5-17-15-12(2-6-18-15)11(1)13-9-20(7-8-21-13)14-3-4-16-10-19-14/h1-6,9-10H,7-8H2,(H,17,18)

InChIKey:

SXCYLCVXPMQXMB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN(C=C(S1)c2ccnc3[nH]ccc23)c4ccncn4
ACDLabs 14.52	c1nc(ccn1)N1C=C(SCC1)c1ccnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ccn2)C3=CN(CCS3)c4ccncn4

Name:

(4P)-4-[4-(pyrimidin-4-yl)-3,4-dihydro-2H-1,4-thiazin-6-yl]-1H-pyrrolo[2,3-b]pyridine

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).