BioLiP

PDB

BioLiP

PDB CCD ID:

A1B77

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N5 O

InChI:

InChI=1S/C21H22FN5O/c1-13-6-5-7-15(24-13)12-27-21(28)20-17(10-23-27)16-9-18(22)14(11-25(2)3)8-19(16)26(20)4/h5-10H,11-12H2,1-4H3

InChIKey:

PJKMPULWTGCGAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN(C)Cc1cc2c(cc1F)c1C=NN(Cc3cccc(C)n3)C(=O)c1n2C
OpenEye OEToolkits 3.1.0.0	Cc1cccc(n1)CN2C(=O)c3c(c4cc(c(cc4n3C)CN(C)C)F)C=N2
CACTVS 3.385	CN(C)Cc1cc2n(C)c3C(=O)N(Cc4cccc(C)n4)N=Cc3c2cc1F

Name:

7-[(dimethylamino)methyl]-8-fluoro-5-methyl-3-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

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).