BioLiP

PDB

BioLiP

PDB CCD ID:

3WF

Number of entries in BioLiP:

Chemical formula:

C20 H24 O2

InChI:

InChI=1S/C20H24O2/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/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey:

BFPYWIDHMRZLRN-SLHNCBLASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
CACTVS 3.385	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#C
OpenEye OEToolkits 1.9.2	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O
OpenEye OEToolkits 1.9.2	CC12CCC3c4ccc(cc4CCC3C1CCC2(C#C)O)O
ACDLabs 12.01	Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C

Name:

Ethinyl estradiol

ChEMBL:

CHEMBL691

DrugBank:

DB00977

ZINC:

ZINC000003812897

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).