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BioLiP

PDB CCD ID: 880
Number of entries in BioLiP: 1
Chemical formula: C27 H34 Cl2 N6
InChI: InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCn1c(c(nc1C2CCNCC2)c3ccc(c(c3)Cl)Cl)c4ccnc(n4)NC5CCCCC5
ACDLabs 10.04Clc5ccc(c1nc(n(c1c2nc(ncc2)NC3CCCCC3)CCC)C4CCNCC4)cc5Cl
CACTVS 3.341CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c3ccnc(NC4CCCCC4)n3)C5CCNCC5
Name:CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-2-YL}AMINE
ChEMBL: CHEMBL437747
DrugBank: DB02388
ZINC: ZINC000012501995
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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