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BioLiP

PDB CCD ID: X37
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N5
InChI: InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1
InChIKey: SNNUMARRAFQOGY-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+]
Name:4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
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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