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BioLiP

PDB CCD ID: 5UZ
Number of entries in BioLiP: 1
Chemical formula: C28 H30 F N3 O3
InChI: InChI=1S/C28H30FN3O3/c1-2-7-20-9-3-4-15-31(20)27(33)23-12-6-11-22(25(23)29)19-8-5-10-21(16-19)32-26(18-13-14-18)24(17-30-32)28(34)35/h5-6,8,10-12,16-18,20H,2-4,7,9,13-15H2,1H3,(H,34,35)/t20-/m1/s1
InChIKey: ILYPAKWDDIPWBD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
CACTVS 3.385CCC[CH]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
CACTVS 3.385CCC[C@@H]1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5
OpenEye OEToolkits 2.0.7CCCC1CCCCN1C(=O)c2cccc(c2F)c3cccc(c3)n4c(c(cn4)C(=O)O)C5CC5
Name:5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
ChEMBL: CHEMBL5177628
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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