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BioLiP

PDB CCD ID: X7N
Number of entries in BioLiP: 4
Chemical formula: C26 H28 F3 N3 O2
InChI: InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
InChIKey: NCZYSQOTAYFTNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1n(CCCN2CCOCC2)c(cc1C(=O)Nc3cccc(c3)C(F)(F)F)c4ccccc4
ACDLabs 12.01FC(F)(F)c1cc(ccc1)NC(=O)c1cc(c2ccccc2)n(CCCN2CCOCC2)c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(n1CCCN2CCOCC2)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F
Name:2-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL2133556
ZINC: ZINC000020224140
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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