SEQ2FUN

BioLiP

PDB CCD ID: ESZ
Number of entries in BioLiP: 2
Chemical formula: C18 H23 Br O2
InChI: InChI=1S/C18H23BrO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKey: ICCJJRSEGGYXMX-ZXXIGWHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Br)O
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](Br)[C@@H]2O
OpenEye OEToolkits 1.9.2C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)Br)O
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Br)[CH]2O
ACDLabs 12.01BrC4CC3C2C(c1ccc(O)cc1CC2)CCC3(C)C4O
Name:(14beta,16alpha,17alpha)-16-bromoestra-1,3,5(10)-triene-3,17-diol
ChEMBL: CHEMBL1627335
ZINC: ZINC000005764473
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).