BioLiP

PDB

BioLiP

PDB CCD ID:

VD4

Number of entries in BioLiP:

Chemical formula:

C27 H42 O3

InChI:

InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1

InChIKey:

PCPYFQNISYYIPU-DUKKOGHCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C)CCCC(C)(C)O
CACTVS 3.341	CC(/CCCC(C)(C)O)=C/1CC[C@H]2C(/CCC[C@]/12C)=C/C=C3\C[C@@H](O)C(=C)[C@H](O)C3
CACTVS 3.341	CC(CCCC(C)(C)O)=C1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.5.0	C/C(=C/1\CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C)/CCCC(C)(C)O
ACDLabs 10.04	OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C(=C(\C)CCCC(O)(C)C)\CCC12)C)\C3

Name:

(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

ZINC:

ZINC000016052266

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).