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BioLiP

PDB CCD ID: MBP
Number of entries in BioLiP: 1
Chemical formula: C10 H13 N5 O2
InChI: InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
InChIKey: BEXUQVHWMLPYKY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(C(C)C)COc1nc(nc2ncnc12)N
CACTVS 3.341CC(C)C(=O)COc1nc(N)nc2nc[nH]c12
OpenEye OEToolkits 1.5.0CC(C)C(=O)COc1c2c(nc[nH]2)nc(n1)N
Name:1-[(2-AMINO-6,9-DIHYDRO-1H-PURIN-6-YL)OXY]-3-METHYL-2-BUTANOL
ChEMBL: CHEMBL272690
DrugBank: DB03663
ZINC: ZINC000003814457
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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