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BioLiP Library

PDB CCD ID: PE2
Number of entries in BioLiP: 2
Chemical formula: C10 H15 N5 O3
InChI: InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c2ncn(c2N=C(N1)N)CCC(CO)CO
OpenEye OEToolkits 1.5.0c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1
Name:9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE
ChEMBL: CHEMBL1540
DrugBank: DB00299
ZINC: ZINC000000001899
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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