BioLiP

PDB

BioLiP

PDB CCD ID:

5PJ

Number of entries in BioLiP:

Chemical formula:

C18 H19 F N2 O

InChI:

InChI=1S/C18H19FN2O/c19-14-8-4-7-13-16-10-20-11-21(16)15(18(13)14)9-17(22)12-5-2-1-3-6-12/h4,7-8,10-12,15H,1-3,5-6,9H2/t15-/m0/s1

InChIKey:

IDAMUBBXWPKKDM-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)CC(=O)C4CCCCC4
OpenEye OEToolkits 2.0.4	c1cc-2c(c(c1)F)C(n3c2cnc3)CC(=O)C4CCCCC4
CACTVS 3.385	Fc1cccc2c3cncn3[CH](CC(=O)C4CCCCC4)c12
CACTVS 3.385	Fc1cccc2c3cncn3[C@@H](CC(=O)C4CCCCC4)c12

Name:

1-cyclohexyl-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanone

ZINC:

ZINC000205789881

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).