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BioLiP

PDB CCD ID: RL7
Number of entries in BioLiP: 1
Chemical formula: C17 H16 F4 N2 O
InChI: InChI=1S/C17H16F4N2O/c1-9-11(8-22-15(9)16(24)23-13-4-5-13)6-10-2-3-12(7-14(10)18)17(19,20)21/h2-3,7-8,13,22H,4-6H2,1H3,(H,23,24)
InChIKey: HLDSAPKKTAWHGH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3
ACDLabs 12.01C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O)NC2CC2)nc3)C
OpenEye OEToolkits 2.0.7Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F
Name:N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
ChEMBL: CHEMBL4635646
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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