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BioLiP

PDB CCD ID: 9CT
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N4 O4
InChI: InChI=1S/C23H26N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,24,28)(H2,25,26,27,29)
InChIKey: KYCYQUFXRBXHGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1ccccc1C(=O)Nc2cc(n[nH]2)CCc3cc(cc(c3)OC)OC
CACTVS 3.385CCC(=O)Nc1ccccc1C(=O)Nc2[nH]nc(CCc3cc(OC)cc(OC)c3)c2
Name:~{N}-[3-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-2-(propanoylamino)benzamide
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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