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BioLiP

PDB CCD ID: 7KO
Number of entries in BioLiP: 17
Chemical formula: C16 H15 Cl N6
InChI: InChI=1S/C16H15ClN6/c17-14-7-15(22-16(18)21-14)23(10-12-3-1-5-19-8-12)11-13-4-2-6-20-9-13/h1-9H,10-11H2,(H2,18,21,22)
InChIKey: JDMRUOFJLDXEIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(Cl)cc(n1)N(Cc2cccnc2)Cc3cccnc3
OpenEye OEToolkits 2.0.6c1cc(cnc1)CN(Cc2cccnc2)c3cc(nc(n3)N)Cl
ACDLabs 12.01c1c(nc(nc1Cl)N)N(Cc2cccnc2)Cc3cnccc3
Name:6-chloro-N~4~,N~4~-bis[(pyridin-3-yl)methyl]pyrimidine-2,4-diamine
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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