BioLiP

PDB

BioLiP

PDB CCD ID:

HVI

Number of entries in BioLiP:

Chemical formula:

C18 H16 N8 O S

InChI:

InChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24)

InChIKey:

DIUOELXIXSCFCR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14
OpenEye OEToolkits 2.0.7	Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N
ACDLabs 12.01	Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12

Name:

6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one

ChEMBL:

CHEMBL5314542

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).