BioLiP

PDB

BioLiP

PDB CCD ID:

NXF

Number of entries in BioLiP:

Chemical formula:

C26 H22 N6 O2 S

InChI:

InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1

InChIKey:

RXOUGZIIVASWRH-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1ncc(c2cc([CH]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)[C@H]4CCCO4)c5c(c6ccccc6s5)C#N
ACDLabs 12.01	NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)C4CCCO4)c5c(c6ccccc6s5)C#N
CACTVS 3.385	Cn1ncc(c2cc([C@H]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N

Name:

(2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile

ChEMBL:

CHEMBL5171494

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).