SEQ2FUN

BioLiP

PDB CCD ID: F0D
Number of entries in BioLiP: 2
Chemical formula: C28 H34 Br N O2
InChI: InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
InChIKey: LSFSILMVQQMGRP-OPRSCSRJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH]3[CH](CCc4cc(CCBr)ccc34)[CH]1C[CH](Cc5cccc(c5)C(N)=O)[CH]2O
OpenEye OEToolkits 2.0.6CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)CCBr
OpenEye OEToolkits 2.0.6C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)CCBr
ACDLabs 12.01c1cc(CCBr)cc2c1C3C(CC2)C4C(CC3)(C(O)C(C4)Cc5cc(ccc5)C(N)=O)C
CACTVS 3.385C[C@]12CC[C@H]3[C@@H](CCc4cc(CCBr)ccc34)[C@@H]1C[C@H](Cc5cccc(c5)C(N)=O)[C@@H]2O
Name:3-{[(14beta,16alpha,17alpha)-3-(2-bromoethyl)-17-hydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
ChEMBL: CHEMBL2203397
ZINC: ZINC000072315176
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).