BioLiP

PDB

BioLiP

PDB CCD ID:

5EZ

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N2 O2

InChI:

InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1

InChIKey:

RCMBOTAAIQVYEO-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1c2c(cc(c1OC[C@@H]3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385	Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3
OpenEye OEToolkits 1.9.2	c1c2c(cc(c1OCC3CCNC3)Cl)C(=O)NC=C2
ACDLabs 12.01	O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23
CACTVS 3.385	Clc1cc2C(=O)NC=Cc2cc1OC[CH]3CCNC3

Name:

7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one

ChEMBL:

CHEMBL2391618

ZINC:

ZINC000095920662

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).