BioLiP

PDB

BioLiP

PDB CCD ID:

7PQ

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O2

InChI:

InChI=1S/C24H27N3O2/c25-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)26-11-12-27-13-15-29-16-14-27/h1-10H,11-17,25H2,(H,26,28)

InChIKey:

LJXMOYXCVXIDDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CN)cc4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)ccc(c2c3ccc(cc3)C(=O)NCCN4CCOCC4)CN
CACTVS 3.370	NCc1ccc2ccccc2c1c3ccc(cc3)C(=O)NCCN4CCOCC4

Name:

4-[2-(aminomethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide

ChEMBL:

CHEMBL2035656

ZINC:

ZINC000084724434

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).