BioLiP

PDB

BioLiP

PDB CCD ID:

614

Number of entries in BioLiP:

Chemical formula:

C23 H31 N7 O2

InChI:

InChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)

InChIKey:

IYIPJBAPGVUHNG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
ACDLabs 12.01	O=C2N(N=C(Nc1cc(nn1)C)c3ccc(cc23)CN4CCN(C)CC4)C5CCOCC5
CACTVS 3.370	CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5

Name:

7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one

ZINC:

ZINC000058660750

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).