SEQ2FUN

BioLiP

PDB CCD ID: ESM
Number of entries in BioLiP: 1
Chemical formula: C19 H26 O3
InChI: InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
CACTVS 3.341COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)OC
ACDLabs 10.04Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC
Name:1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER;
2-METHOXYESTRADIOL
ChEMBL: CHEMBL299613
DrugBank: DB02342
ZINC: ZINC000003818826
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).