BioLiP

PDB

BioLiP

PDB CCD ID:

97L

Number of entries in BioLiP:

Chemical formula:

C22 H16 N6 O S

InChI:

InChI=1S/C22H16N6OS/c1-28-20(21-16(9-23)13-4-2-3-5-19(13)30-21)17(11-25-28)12-6-7-14-15(8-12)18(10-24)26-27-22(14)29/h2-8,11H,10,24H2,1H3,(H,27,29)

InChIKey:

RDTXSYQRBOBLFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(c2ccc3C(=O)NN=C(CN)c3c2)c1c4sc5ccccc5c4C#N
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)CN)c4c(c5ccccc5s4)C#N
ACDLabs 12.01	O=C1NN=C(CN)c2cc(ccc12)c1cnn(C)c1c1sc2ccccc2c1C#N

Name:

(2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile

ChEMBL:

CHEMBL5090360

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).