BioLiP

PDB

BioLiP

PDB CCD ID:

29X

Number of entries in BioLiP:

Chemical formula:

C20 H19 F N2 O2

InChI:

InChI=1S/C20H19FN2O2/c21-16-3-1-13(2-4-16)18-7-8-22-10-15(18)12-25-17-5-6-19-14(9-17)11-23-20(19)24/h1-6,9,11,15,18,22H,7-8,10,12H2/t15-,18-/m0/s1

InChIKey:

SVALMNHLKNCREX-YJBOKZPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4C(=O)N=Cc4c3
OpenEye OEToolkits 1.7.6	c1cc(ccc1C2CCNCC2COc3ccc4c(c3)C=NC4=O)F
OpenEye OEToolkits 1.7.6	c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)C=NC4=O)F
CACTVS 3.385	Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4C(=O)N=Cc4c3
ACDLabs 12.01	Fc1ccc(cc1)C4CCNCC4COc3cc2C=NC(=O)c2cc3

Name:

5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-1H-isoindol-1-one

ZINC:

ZINC000095920726

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).