BioLiP

PDB

BioLiP

PDB CCD ID:

MZQ

Number of entries in BioLiP:

Chemical formula:

C22 H20 F2 N2 O2

InChI:

InChI=1S/C22H20F2N2O2/c1-2-21(27)26-8-7-15(12-26)20-10-14-4-3-13(9-18(14)22(28)25-20)17-6-5-16(23)11-19(17)24/h3-6,9,11,15H,2,7-8,10,12H2,1H3/t15-/m1/s1

InChIKey:

ZVHLLUCPMIPZMN-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CCC(C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(cc4F)F
OpenEye OEToolkits 2.0.7	CCC(=O)N1CC[C@H](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(cc4F)F
CACTVS 3.385	CCC(=O)N1CC[CH](C1)C2=NC(=O)c3cc(ccc3C2)c4ccc(F)cc4F

Name:

7-[2,4-bis(fluoranyl)phenyl]-3-[(3~{R})-1-propanoylpyrrolidin-3-yl]-4~{H}-isoquinolin-1-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).