BioLiP

PDB

BioLiP

PDB CCD ID:

XNM

Number of entries in BioLiP:

Chemical formula:

C23 H24 Cl N5 O2

InChI:

InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)

InChIKey:

HMSMXFYWPQNMCE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
CACTVS 3.370	OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
ACDLabs 12.01	Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4

Name:

(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone

ZINC:

ZINC000066165976

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).