BioLiP

PDB

BioLiP

PDB CCD ID:

AE8

Number of entries in BioLiP:

Chemical formula:

C24 H26 F N5 O4

InChI:

InChI=1S/C24H26FN5O4/c25-17-11-28-18-1-2-21(31)30-14-24(32,22(17)23(18)30)13-29-5-3-15(4-6-29)26-10-16-9-19-20(12-27-16)34-8-7-33-19/h1-2,9,11-12,15,26,32H,3-8,10,13-14H2/t24-/m0/s1

InChIKey:

VJVBZXRLYHVXIQ-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@]1(CN2CC[C@H](CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56
OpenEye OEToolkits 1.9.2	c1c(ncc2c1OCCO2)CNC3CCN(CC3)CC4(CN5c6c4c(cnc6C=CC5=O)F)O
OpenEye OEToolkits 1.9.2	c1c(ncc2c1OCCO2)CNC3CCN(CC3)C[C@@]4(CN5c6c4c(cnc6C=CC5=O)F)O
ACDLabs 12.01	Fc1c3c2c(nc1)C=CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)CC6
CACTVS 3.385	O[C]1(CN2CC[CH](CC2)NCc3cc4OCCOc4cn3)CN5C(=O)C=Cc6ncc(F)c1c56

Name:

(S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one

ChEMBL:

CHEMBL2424928

ZINC:

ZINC000060245227

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).