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BioLiP Library

PDB CCD ID: 4TV
Number of entries in BioLiP: 1
Chemical formula: C23 H24 Cl N5 O
InChI: InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2ccc(cc2)c3cncc(c3N4CCC5(CCNC5=O)CC4)Cl
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4
ACDLabs 12.01Cn5cc(c1ccc(cc1)c2c(c(cnc2)Cl)N4CCC3(C(NCC3)=O)CC4)cn5
Name:8-{3-chloro-5-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyridin-4-yl}-2,8-diazaspiro[4.5]decan-1-one
ChEMBL: CHEMBL3408213
ZINC: ZINC000212373586
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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