BioLiP

PDB

BioLiP

PDB CCD ID:

VG2

Number of entries in BioLiP:

Chemical formula:

C22 H28 Cl N3 O2

InChI:

InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)

InChIKey:

JDYIYIRPQKMWMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3
ACDLabs 10.04	O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2)N3CCCCC3
CACTVS 3.341	Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3

Name:

4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

ChEMBL:

CHEMBL253608

DrugBank:

DB08697

ZINC:

ZINC000016052612

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).