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BioLiP

PDB CCD ID: OLO
Number of entries in BioLiP: 2
Chemical formula: C15 H18 N6 O
InChI: InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n2c1c(ncn1C)c(nc2NCCO)NCc3ccccc3
CACTVS 3.341Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
OpenEye OEToolkits 1.5.0Cn1cnc2c1nc(nc2NCc3ccccc3)NCCO
Name:OLOMOUCINE
ChEMBL: CHEMBL280074
DrugBank: DB02116
ZINC: ZINC000001641925
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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