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BioLiP

PDB CCD ID: JNI
Number of entries in BioLiP: 56
Chemical formula: C31 H30 N8
InChI: InChI=1S/C31H30N8/c32-30-34-14-13-29(37-30)39(22-23-7-2-1-3-8-23)28-12-5-4-11-27(28)25-10-6-9-24(19-25)26-20-35-31(36-21-26)38-17-15-33-16-18-38/h1-14,19-21,33H,15-18,22H2,(H2,32,34,37)
InChIKey: FRBABIFCTILEGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nccc(n1)N(Cc2ccccc2)c3ccccc3c4cccc(c4)c5cnc(nc5)N6CCNCC6
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(c2ccccc2c3cccc(c3)c4cnc(nc4)N5CCNCC5)c6ccnc(n6)N
Name:~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4060030
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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