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BioLiP

PDB CCD ID: 5TB
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N3 O
InChI: InChI=1S/C20H31N3O/c1-21-15-18-7-10-19(11-8-18)22-13-4-14-23(16-22)20(24)12-9-17-5-2-3-6-17/h7-8,10-11,17,21H,2-6,9,12-16H2,1H3
InChIKey: FGLHMHLKBALILM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.4		CNCc1ccc(cc1)N2CCCN(C2)C(=O)CCC3CCCC3
Name:3-cyclopentyl-1-[3-[4-(methylaminomethyl)phenyl]-1,3-diazinan-1-yl]propan-1-one
ZINC: ZINC000263620411
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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