BioLiP

PDB

BioLiP

PDB CCD ID:

ECS

Number of entries in BioLiP:

Chemical formula:

C18 H24 O3

InChI:

InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

InChIKey:

DILDHNKDVHLEQB-XSSYPUMDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1O)C3CCC2(C(CCC2O)C3CC4)C
OpenEye OEToolkits 1.5.0	CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)c(O)cc34)[CH]1CC[CH]2O

Name:

2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE

ChEMBL:

CHEMBL467987

DrugBank:

DB07706

ZINC:

ZINC000003815419

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).