BioLiP

PDB

BioLiP

PDB CCD ID:

AA2

Number of entries in BioLiP:

Chemical formula:

C25 H30 Cl N5 O

InChI:

InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)

InChIKey:

CJSSYVIHFXDFFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)N
CACTVS 3.341	CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl
ACDLabs 10.04	Clc1c(nc(nc1)Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C)C

Name:

4-ARYL-2-PHENYLAMINO PYRIMIDINE;
4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE

ChEMBL:

CHEMBL233209

DrugBank:

DB02491

ZINC:

ZINC000012502169

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).