BioLiP

PDB

BioLiP

PDB CCD ID:

QNK

Number of entries in BioLiP:

Chemical formula:

C26 H32 F2 N6

InChI:

InChI=1S/C26H32F2N6/c1-17-11-21-20(4-6-23-22(21)13-30-32-23)25(34(17)16-26(28)7-8-26)24-5-3-18(12-29-24)31-19-14-33(15-19)10-2-9-27/h3-6,12-13,17,19,25,31H,2,7-11,14-16H2,1H3,(H,30,32)/t17-,25+/m1/s1

InChIKey:

PHBYNJGKPFJBPE-NSYGIPOTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1Cc2c(ccc3c2c[nH]n3)[C@H](N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF
CACTVS 3.385	C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@H](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5
OpenEye OEToolkits 2.0.7	CC1Cc2c(ccc3c2c[nH]n3)C(N1CC4(CC4)F)c5ccc(cn5)NC6CN(C6)CCCF
CACTVS 3.385	C[CH]1Cc2c(ccc3n[nH]cc23)[CH](N1CC4(F)CC4)c5ccc(NC6CN(CCCF)C6)cn5

Name:

6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine

ChEMBL:

CHEMBL4759607

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).