BioLiP

PDB

BioLiP

PDB CCD ID:

DRQ

Number of entries in BioLiP:

Chemical formula:

C22 H30 O2

InChI:

InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4-/t16-,17+,19-,21-,22-/m0/s1

InChIKey:

ANAMDWGJXBYJEB-OPWFCKQNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.5	CC/C=C\c1cc2c(cc1O)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
ACDLabs 10.04	Oc1cc4c(cc1\C=C/CC)C3CCC2(C(CCC2O)C3CC4)C
OpenEye OEToolkits 1.7.5	CCC=Cc1cc2c(cc1O)CCC3C2CCC4(C3CCC4O)C
CACTVS 3.385	CCC=Cc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
CACTVS 3.385	CC\C=C/c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O

Name:

(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL

DrugBank:

DB07678

ZINC:

ZINC000031861332

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).