BioLiP

PDB

BioLiP

PDB CCD ID:

C0P

Number of entries in BioLiP:

Chemical formula:

C16 H17 Cl3 N4 O2

InChI:

InChI=1S/C16H17Cl3N4O2/c17-11-8-12(18)14(25-6-3-23-1-4-24-5-2-23)7-10(11)13-9-15(19)22-16(20)21-13/h7-9H,1-6H2,(H2,20,21,22)

InChIKey:

LOXMPVJOMICPAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1nc(nc(c1)c3cc(OCCN2CCOCC2)c(Cl)cc3Cl)N
OpenEye OEToolkits 1.6.1	c1c(c(cc(c1OCCN2CCOCC2)Cl)Cl)c3cc(nc(n3)N)Cl
CACTVS 3.352	Nc1nc(Cl)cc(n1)c2cc(OCCN3CCOCC3)c(Cl)cc2Cl

Name:

4-CHLORO-6-[2,4-DICHLORO-5-(2-MORPHOLIN-4-YLETHOXY)PHENYL]PYRIMIDIN-2-AMINE

ChEMBL:

CHEMBL1231550

ZINC:

ZINC000043150961

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).