SEQ2FUN

BioLiP

PDB CCD ID: 984
Number of entries in BioLiP: 1
Chemical formula: C25 H30 Cl2 N6
InChI: InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
InChIKey: XCTKFTOEAKJMII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCN(CC2)C)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CC5
ACDLabs 10.04Clc1ccc(cc1Cl)c4nc(n(c4c2nc(ncc2)NC3CC3)CCC)C5CCN(C)CC5
CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CC4)n3)C5CCN(C)CC5
Name:CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-2-[(1-METHYL)-PIPERIDIN]-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
ChEMBL: CHEMBL252967
DrugBank: DB03084
ZINC: ZINC000012153007
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).