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BioLiP

PDB CCD ID: HLW
Number of entries in BioLiP: 4
Chemical formula: C18 H20 Cl N5
InChI: InChI=1S/C18H20ClN5/c19-16-5-1-3-15(13-16)4-2-8-20-9-6-17-7-10-22-18(23-17)24-12-11-21-14-24/h1,3,5,7,10-14,20H,2,4,6,8-9H2
InChIKey: VPDCBONBBAYCIG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cccc(CCCNCCc2ccnc(n2)n3ccnc3)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)CCCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01Clc1cccc(c1)CCCNCCc2nc(ncc2)n3ccnc3
Name:3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine;
N-2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL-3-(3-CHLOROPHENYL)PROPAN-1-AMINE
ChEMBL: CHEMBL3547108
ZINC: ZINC000263621135
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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