SEQ2FUN

BioLiP

PDB CCD ID: A1C32
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl2 N2 O6
InChI: InChI=1S/C22H22Cl2N2O6/c23-13-1-5-15(6-2-13)29-11-19(27)25-17-9-31-22-18(10-32-21(17)22)26-20(28)12-30-16-7-3-14(24)4-8-16/h1-8,17-18,21-22H,9-12H2,(H,25,27)(H,26,28)/t17-,18+,21-,22-/m1/s1
InChIKey: UBYLLFKKLKCIMX-GMQQQROESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OCC(=O)NC2COC3C2OCC3NC(=O)COc4ccc(cc4)Cl)Cl
OpenEye OEToolkits 3.1.0.0c1cc(ccc1OCC(=O)N[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)COc4ccc(cc4)Cl)Cl
CACTVS 3.385Clc1ccc(OCC(=O)N[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)NC(=O)COc4ccc(Cl)cc4)cc1
ACDLabs 14.52Clc1ccc(cc1)OCC(=O)NC1COC2C1OCC2NC(=O)COc1ccc(Cl)cc1
CACTVS 3.385Clc1ccc(OCC(=O)N[CH]2CO[CH]3[CH](CO[CH]23)NC(=O)COc4ccc(Cl)cc4)cc1
Name:1,4:3,6-dianhydro-2,5-bis[2-(4-chlorophenoxy)acetamido]-2,5-dideoxy-D-glucitol
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).