BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASW

Number of entries in BioLiP:

Chemical formula:

C19 H21 N5 O

InChI:

InChI=1S/C19H21N5O/c1-23-10-12-24(13-11-23)18-16-4-2-3-5-17(16)21-19(22-18)20-14-6-8-15(25)9-7-14/h2-9,25H,10-13H2,1H3,(H,20,21,22)

InChIKey:

VTHMRLOUPKJVSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN1CCN(CC1)c1nc(Nc2ccc(O)cc2)nc2ccccc12
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
CACTVS 3.385	CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc24

Name:

4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol

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).