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BioLiP

PDB CCD ID: 9TV
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O
InChI: InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26)
InChIKey: YOAVNWPBYNWYQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O
CACTVS 3.385O=C(CCc1ncccn1)Nc2[nH]nc(c2)c3ccc4CCCCc4c3
OpenEye OEToolkits 2.0.6c1cnc(nc1)CCC(=O)Nc2cc(n[nH]2)c3ccc4c(c3)CCCC4
Name:3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
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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