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BioLiP

PDB CCD ID: CJN
Number of entries in BioLiP: 2
Chemical formula: C17 H27 N5
InChI: InChI=1S/C17H27N5/c1-12(2)22-10-9-15-16(22)17(19-11-18-15)20-13-5-7-14(8-6-13)21(3)4/h9-14H,5-8H2,1-4H3,(H,18,19,20)/t13-,14-
InChIKey: ODGACFGAGYOOJS-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1ccc2ncnc(N[C@@H]3CC[C@H](CC3)N(C)C)c12
OpenEye OEToolkits 2.0.6CC(C)n1ccc2c1c(ncn2)NC3CCC(CC3)N(C)C
CACTVS 3.385CC(C)n1ccc2ncnc(N[CH]3CC[CH](CC3)N(C)C)c12
Name:~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine
ChEMBL: CHEMBL4276955
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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