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BioLiP

PDB CCD ID: 4EZ
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N5 O
InChI: InChI=1S/C14H23N5O/c1-2-3-4-5-6-19(10-20)8-11-7-16-13-12(11)17-9-18-14(13)15/h7,9,16,20H,2-6,8,10H2,1H3,(H2,15,17,18)
InChIKey: OHTIHCJDNXLIDO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCN(Cc1c[nH]c2c1ncnc2N)CO
CACTVS 3.385CCCCCCN(CO)Cc1c[nH]c2c(N)ncnc12
ACDLabs 12.01C(O)N(CCCCCC)Cc2c1ncnc(c1nc2)N
Name:{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
ZINC: ZINC000263620838
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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