BioLiP

PDB

BioLiP

PDB CCD ID:

07H

Number of entries in BioLiP:

Chemical formula:

C24 H24 N4 O2

InChI:

InChI=1S/C24H24N4O2/c29-24(21-6-3-5-19(15-21)22-8-9-25-26-22)28-12-10-27(11-13-28)16-18-14-20-4-1-2-7-23(20)30-17-18/h1-9,14-15H,10-13,16-17H2,(H,25,26)

InChIKey:

WZSVVCINTGQIRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	O=C(N1CCN(CC1)CC2=Cc3ccccc3OC2)c4cccc(c4)c5[nH]ncc5
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)C=C(CO2)CN3CCN(CC3)C(=O)c4cccc(c4)c5ccn[nH]5

Name:

[4-(2H-chromen-3-ylmethyl)piperazin-1-yl]-[3-(1H-pyrazol-5-yl)phenyl]methanone

ZINC:

ZINC000095920908

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).