BioLiP

PDB

BioLiP

PDB CCD ID:

1Q5

Number of entries in BioLiP:

Chemical formula:

C21 H30 N2 O

InChI:

InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)

InChIKey:

VIZBSVDBNLAVAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1c(cc(cc1C)C)C)c2nc(cc(c2C)NC(CC)CC)C
OpenEye OEToolkits 1.7.6	CCC(CC)Nc1cc(nc(c1C)Oc2c(cc(cc2C)C)C)C
CACTVS 3.370	CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C

Name:

3,6-dimethyl-N-(pentan-3-yl)-2-(2,4,6-trimethylphenoxy)pyridin-4-amine

ChEMBL:

CHEMBL270948

ZINC:

ZINC000014975027

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).