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BioLiP

PDB CCD ID: 73X
Number of entries in BioLiP: 2
Chemical formula: C14 H16 Cl2 N6
InChI: InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
InChIKey: YYBKNWXCJMWHIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1N2CCN(CC2)c3cnc(nc3N)N)Cl)Cl
CACTVS 3.385Nc1ncc(N2CCN(CC2)c3ccc(Cl)c(Cl)c3)c(N)n1
ACDLabs 12.01c1(ncc(c(n1)N)N3CCN(c2cc(c(Cl)cc2)Cl)CC3)N
Name:5-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL3953069
ZINC: ZINC000584905263
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).
  • 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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