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BioLiP

PDB CCD ID: 1NG
Number of entries in BioLiP: 3
Chemical formula: C20 H22 F3 N3 O
InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)19-16-5-1-2-6-17(16)26(24-19)15-9-7-14(8-10-15)13-18(27)25-11-3-4-12-25/h7-10H,1-6,11-13H2
InChIKey: PGXLUSOTMSRODM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1nn(c2c1CCCC2)c3ccc(cc3)CC(=O)N4CCCC4
OpenEye OEToolkits 1.6.1c1cc(ccc1CC(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
CACTVS 3.352FC(F)(F)c1nn(c2ccc(CC(=O)N3CCCC3)cc2)c4CCCCc14
Name:1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE
ChEMBL: CHEMBL1649664
ZINC: ZINC000066112240
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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