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BioLiP

PDB CCD ID: 6LP
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl N6
InChI: InChI=1S/C17H17ClN6/c18-13-2-1-3-14(11-13)23-17-22-8-5-15(24-17)12-4-7-20-16(10-12)21-9-6-19/h1-5,7-8,10-11H,6,9,19H2,(H,20,21)(H,22,23,24)
InChIKey: OGZKVNUWPYUXNL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN
CACTVS 3.385NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
Name:N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine
ChEMBL: CHEMBL584384
ZINC: ZINC000001541870
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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