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BioLiP

PDB CCD ID: 2OD
Number of entries in BioLiP: 4
Chemical formula: C19 H27 N3 O2
InChI: InChI=1S/C19H27N3O2/c1-23-16-12-14-15(21-18(20)19(14)6-4-7-19)13-17(16)24-11-5-10-22-8-2-3-9-22/h12-13H,2-11H2,1H3,(H2,20,21)
InChIKey: BKCDJTRMYWSXMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(c2cc1N=C(N)C3(c1cc2OC)CCC3)CCCN4CCCC4
CACTVS 3.385COc1cc2c(cc1OCCCN3CCCC3)N=C(N)C24CCC4
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OCCCN3CCCC3)N=C(C24CCC4)N
Name:5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine
ChEMBL: CHEMBL3109630
ZINC: ZINC000095921314
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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