BioLiP

PDB

BioLiP

PDB CCD ID:

7QL

Number of entries in BioLiP:

Chemical formula:

C19 H21 N3 O

InChI:

InChI=1S/C19H21N3O/c20-12-16-10-15(4-5-18(16)22)14-2-1-3-17(11-14)19(13-21)6-8-23-9-7-19/h1-5,10-11H,6-9,13,21-22H2

InChIKey:

BUTIEFAPHPBHTK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCC1(CCOCC1)c2cccc(c2)c3ccc(N)c(c3)C#N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)C2(CCOCC2)CN)c3ccc(c(c3)C#N)N

Name:

5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile

ChEMBL:

CHEMBL5278563

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).