BioLiP

PDB

BioLiP

PDB CCD ID:

A3E

Number of entries in BioLiP:

Chemical formula:

C21 H26 N6 O

InChI:

InChI=1S/C21H26N6O/c1-15(2)27-14-20(24-25-27)19-11-18(12-23-21(19)22)17-5-3-16(4-6-17)13-26-7-9-28-10-8-26/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,23)

InChIKey:

CFVWLNQPGCBNKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(cc3)CN4CCOCC4
CACTVS 3.385	CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)cc3

Name:

5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine

ChEMBL:

CHEMBL3971067

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).