SEQ2FUN

BioLiP

PDB CCD ID: CVD
Number of entries in BioLiP: 3
Chemical formula: C24 H26 N2 O4
InChI: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m0/s1
InChIKey: OGHNVEJMJSYVRP-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccccc1OCCNC[CH](O)COc2cccc3[nH]c4ccccc4c23
ACDLabs 12.01O(c4ccccc4OCCNCC(O)COc3cccc2c3c1c(cccc1)n2)C
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNC[C@@H](COc2cccc3c2c4ccccc4[nH]3)O
CACTVS 3.370COc1ccccc1OCCNC[C@H](O)COc2cccc3[nH]c4ccccc4c23
OpenEye OEToolkits 1.7.6COc1ccccc1OCCNCC(COc2cccc3c2c4ccccc4[nH]3)O
Name:(2S)-1-(8H-CARBAZOL-4-YLOXY)-3-[2-(2-METHOXYPHENOXY)ETHYLAMINO]PROPAN-2-OL;
CARVEDILOL
ChEMBL: CHEMBL3799125
ZINC: ZINC000001530579
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).