SEQ2FUN

BioLiP

PDB CCD ID: A1BHL
Number of entries in BioLiP: 8
Chemical formula: C24 H25 Br2 N7 O5
InChI: InChI=1S/C24H25Br2N7O5/c25-14-4-5-15-13(9-14)10-16(20(35)18(15)26)22(36)29-6-2-1-3-17(34)28-7-8-38-12-33-11-30-19-21(33)31-24(27)32-23(19)37/h4-5,9-11,35H,1-3,6-8,12H2,(H,28,34)(H,29,36)(H3,27,31,32,37)
InChIKey: OFCSNXRJBLPABY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(COCCNC(=O)CCCCNC(=O)c3cc4cc(Br)ccc4c(Br)c3O)cnc2C(=O)N1
OpenEye OEToolkits 3.1.0.0c1cc2c(cc1Br)cc(c(c2Br)O)C(=O)NCCCCC(=O)NCCOCn3cnc4c3N=C(NC4=O)N
ACDLabs 14.52Brc1cc2cc(c(O)c(Br)c2cc1)C(=O)NCCCCC(=O)NCCOCn1cnc2c1N=C(N)NC2=O
Name:N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-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).