SEQ2FUN

BioLiP

PDB CCD ID: M26
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Br F N2 O3
InChI: InChI=1S/C19H18BrFN2O3/c1-26-10-17(11-3-2-4-12(20)7-11)22-18(24)9-15-14-8-13(21)5-6-16(14)23-19(15)25/h2-8,15,17H,9-10H2,1H3,(H,22,24)(H,23,25)/t15-,17-/m0/s1
InChIKey: HRBNXNLHEPAYDR-RDJZCZTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH](NC(=O)C[CH]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3
ACDLabs 12.01Brc1cccc(c1)C(COC)NC(=O)CC1c2cc(F)ccc2NC1=O
OpenEye OEToolkits 2.0.7COCC(c1cccc(c1)Br)NC(=O)CC2c3cc(ccc3NC2=O)F
CACTVS 3.385COC[C@H](NC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12)c3cccc(Br)c3
OpenEye OEToolkits 2.0.7COC[C@@H](c1cccc(c1)Br)NC(=O)C[C@H]2c3cc(ccc3NC2=O)F
Name:N-[(1R)-1-(3-bromophenyl)-2-methoxyethyl]-2-[(3S)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl]acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).