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BioLiP

PDB CCD ID: AQ5
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6
InChI: InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1
InChIKey: UELSMLDRSQFVHG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CC[C@@]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
CACTVS 3.385C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCCC4(C3)CCCCN4)c(c[nH]2)c5ccncn5
OpenEye OEToolkits 2.0.6c1cnc2c(c1N3CCC[C@]4(C3)CCCCN4)c(c[nH]2)c5ccncn5
Name:(6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane
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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