BioLiP

PDB

BioLiP

PDB CCD ID:

6EJ

Number of entries in BioLiP:

Chemical formula:

C24 H26 F N5 O3

InChI:

InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1

InChIKey:

SRICOHRDRMZREQ-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc2C=CC(=O)N3C[CH](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
CACTVS 3.385	Fc1ccc2C=CC(=O)N3C[C@@H](CN4CCC(CC4)NCc5cc6OCCOc6nn5)c1c23
OpenEye OEToolkits 2.0.4	c1cc(c2c3c1C=CC(=O)N3CC2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
OpenEye OEToolkits 2.0.4	c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c(nn5)OCCO6)F
ACDLabs 12.01	c6c1c2c(C(CN2C(C=C1)=O)CN3CCC(CC3)NCc5cc4OCCOc4nn5)c(c6)F

Name:

(1R)-1-[(4-{[(6,7-dihydro[1,4]dioxino[2,3-c]pyridazin-3-yl)methyl]amino}piperidin-1-yl)methyl]-9-fluoro-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-4-one

ChEMBL:

CHEMBL3793226

DrugBank:

DB15345

ZINC:

ZINC000138115734

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).