SEQ2FUN

BioLiP

PDB CCD ID: O5Y
Number of entries in BioLiP: 2
Chemical formula: C27 H29 Br N4 O4
InChI: InChI=1S/C27H29BrN4O4/c1-3-26(34)32-13-19(14-32)29-25(33)16-31-15-22(21-11-18(28)7-8-23(21)31)27(35)30-10-9-20-17(12-30)5-4-6-24(20)36-2/h4-8,11,15,19H,3,9-10,12-14,16H2,1-2H3,(H,29,33)
InChIKey: ZVWBSEHSMCJHSP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCC(N5CC(NC(=O)Cn3cc(C(=O)N1Cc2c(CC1)c(ccc2)OC)c4cc(Br)ccc34)C5)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CC(C1)NC(=O)Cn2cc(c3c2ccc(c3)Br)C(=O)N4CCc5c(cccc5OC)C4
CACTVS 3.385CCC(=O)N1CC(C1)NC(=O)Cn2cc(C(=O)N3CCc4c(C3)cccc4OC)c5cc(Br)ccc25
Name:2-[5-bromo-3-(5-methoxy-3,4-dihydroisoquinoline-2(1H)-carbonyl)-1H-indol-1-yl]-N-(1-propanoylazetidin-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).