BioLiP

PDB

BioLiP

PDB CCD ID:

L8I

Number of entries in BioLiP:

Chemical formula:

C23 H21 F N4 O

InChI:

InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)

InChIKey:

XZZOJFOFCDHYRX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CN1CC2(C1)CNC(=O)c3c2[nH]c-4c3CCc5c4cc(nc5)c6ccccc6F
CACTVS 3.370	CN1CC2(CNC(=O)c3c4CCc5cnc(cc5c4[nH]c23)c6ccccc6F)C1
ACDLabs 12.01	Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6

Name:

2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one

ChEMBL:

CHEMBL1233942

ZINC:

ZINC000058638744

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).