BioLiP

PDB

BioLiP

PDB CCD ID:

XTA

Number of entries in BioLiP:

Chemical formula:

C28 H32 Cl2 N6 O3

InChI:

InChI=1S/C28H32Cl2N6O3/c1-34-6-8-36(9-7-34)28-31-16-24(17-32-28)39-26-11-20(18-35-4-2-19(3-5-35)12-27(37)38)10-25(33-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,37,38)

InChIKey:

AZEJIKZNBHEXCM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl
CACTVS 3.385	CN1CCN(CC1)c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CC(=O)O

Name:

(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid

ChEMBL:

CHEMBL5208861

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).