BioLiP

PDB

BioLiP

PDB CCD ID:

S46

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O2

InChI:

InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3

InChIKey:

NGNUDVSZXGEJKN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=O)c2ccc(O)cc2
ACDLabs 12.01	O=C(N1CCN(C)CC1)c2ccc(O)cc2
OpenEye OEToolkits 1.7.6	CN1CCN(CC1)C(=O)c2ccc(cc2)O

Name:

(4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone

ZINC:

ZINC000019837141

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).