BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4L

Number of entries in BioLiP:

Chemical formula:

C16 H14 N6 O2 S

InChI:

InChI=1S/C16H14N6O2S/c1-2-14-20-21(8-15(23)19-13-3-5-17-9-18-13)16(24)11-7-12-10(22(11)14)4-6-25-12/h3-7,9H,2,8H2,1H3,(H,17,18,19,23)

InChIKey:

CWNJFZLUBUHIRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C1N(N=C(CC)n2c3ccsc3cc12)CC(=O)Nc1ccncn1
OpenEye OEToolkits 2.0.7	CCC1=NN(C(=O)c2n1c3ccsc3c2)CC(=O)Nc4ccncn4
CACTVS 3.385	CCC1=NN(CC(=O)Nc2ccncn2)C(=O)c3cc4sccc4n13

Name:

2-[(4S)-5-ethyl-8-oxothieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]-N-(pyrimidin-4-yl)acetamide

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).