SEQ2FUN

BioLiP

PDB CCD ID: EED
Number of entries in BioLiP: 2
Chemical formula: C20 H28 O3
InChI: InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
InChIKey: LEOPSILMAOYZBO-IUTAEKPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)COC
CACTVS 3.341COC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13
ACDLabs 10.04Oc1cc4c(cc1)C3C(CC2(C(CCC2O)C3CC4)C)COC
OpenEye OEToolkits 1.5.0CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)COC
CACTVS 3.341COC[CH]1C[C]2(C)[CH](O)CC[CH]2[CH]3CCc4cc(O)ccc4[CH]13
Name:(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL
DrugBank: DB07707
ZINC: ZINC000013610524
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).