SEQ2FUN

BioLiP

PDB CCD ID: NDR
Number of entries in BioLiP: 3
Chemical formula: C20 H26 O2
InChI: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
CACTVS 3.352C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
CACTVS 3.352C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C
OpenEye OEToolkits 1.6.1CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34
Name:(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
ChEMBL: CHEMBL1162
DrugBank: DB00717
ZINC: ZINC000085205451
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).