SEQ2FUN

BioLiP

PDB CCD ID: A1EM4
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O5
InChI: InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/t20-/m0/s1
InChIKey: RUZYUOTYCVRMRZ-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)nc(nc2N)N3CCN(CC3)C(=O)C4COc5ccccc5O4
CACTVS 3.385COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[C@@H]4COc5ccccc5O4
CACTVS 3.385COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)[CH]4COc5ccccc5O4
Name:Doxazosin, (S)-
ChEMBL: CHEMBL1624221
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).