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BioLiP

PDB CCD ID: 4RO
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Cl2 F2 N5
InChI: InChI=1S/C16H15Cl2F2N5/c17-11-4-10(5-12(18)6-11)7-21-8-16(19,20)9-23-15-24-13-2-1-3-22-14(13)25-15/h1-6,21H,7-9H2,(H2,22,23,24,25)
InChIKey: MEIIHMGWEAIZIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(nc1)nc([nH]2)NCC(CNCc3cc(cc(c3)Cl)Cl)(F)F
ACDLabs 12.01c3c(CNCC(CNc2nc1c(nccc1)n2)(F)F)cc(Cl)cc3Cl
CACTVS 3.385FC(F)(CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
Name:N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
ZINC: ZINC000584904959
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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