SEQ2FUN

BioLiP

PDB CCD ID: A1L3E
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Br N2 O5
InChI: InChI=1S/C26H27BrN2O5/c1-4-34-21-13-15(12-16(27)25(21)31)23-22(14(2)28-18-9-7-10-19(30)24(18)23)26(32)29-17-8-5-6-11-20(17)33-3/h5-6,8,11-13,23,28,31H,4,7,9-10H2,1-3H3,(H,29,32)
InChIKey: VFIAGZFUJFJECK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(cc(c1O)Br)C2C3=C(CCCC3=O)NC(=C2C(=O)Nc4ccccc4OC)C
CACTVS 3.385CCOc1cc(cc(Br)c1O)[CH]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC
CACTVS 3.385CCOc1cc(cc(Br)c1O)[C@@H]2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4OC
Name:4-(3-bromanyl-5-ethoxy-4-oxidanyl-phenyl)-~{N}-(2-methoxyphenyl)-2-methyl-5-oxidanylidene-4,6,7,8-tetrahydro-1~{H}-quinoline-3-carboxamide
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).