SEQ2FUN

BioLiP

PDB CCD ID: A1BDT
Number of entries in BioLiP: 3
Chemical formula: C28 H42 N4 O6
InChI: InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)
InChIKey: IOLDDENZPBFBHV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(c(cc1CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(c(c2)O)O)O)O
ACDLabs 14.52
CACTVS 3.385		Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O
Name:N,N'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide]
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).