SEQ2FUN

BioLiP

PDB CCD ID: NYU
Number of entries in BioLiP: 4
Chemical formula: C28 H37 N O3
InChI: InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1
InChIKey: VBPPJMXMMHJPDP-JZFZMOLRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC[CH]3[CH]4CCc5cc(O)ccc5[CH]24
ACDLabs 12.01CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12
CACTVS 3.385CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]24
OpenEye OEToolkits 2.0.7CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5ccc(cc5)OCCN(C)C
OpenEye OEToolkits 2.0.7C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5ccc(cc5)OCCN(C)C
Name:11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol
ChEMBL: CHEMBL1628190
ZINC: ZINC000031391321
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).