BioLiP

PDB

BioLiP

PDB CCD ID:

8O8

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O

InChI:

InChI=1S/C22H23N3O/c1-25(15-18-6-4-5-16-13-24-12-10-19(16)18)22(26)21-8-3-2-7-20(21)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14-15H2,1H3/t17-/m0/s1

InChIKey:

PLZFYNSGOVXYDD-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3[C@H]4CCNC4
CACTVS 3.385	CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[CH]4CCNC4
OpenEye OEToolkits 2.0.6	CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3C4CCNC4
CACTVS 3.385	CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[C@H]4CCNC4

Name:

~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide

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).