BioLiP

PDB

BioLiP

PDB CCD ID:

E4H

Number of entries in BioLiP:

Chemical formula:

C17 H28 O4

InChI:

InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

InChIKey:

NZUJVBSYQXETNF-PQWITYJESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC1C(C=CC(=O)C(CC(C(C(C(=O)O1)C)O)C)C)C
OpenEye OEToolkits 1.5.0	CC[C@@H]1[C@@H](\C=C\C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C
CACTVS 3.341	CC[CH]1OC(=O)[CH](C)[CH](O)[CH](C)C[CH](C)C(=O)C=C[CH]1C
ACDLabs 10.04	O=C1OC(C(C=CC(=O)C(CC(C)C(O)C1C)C)C)CC
CACTVS 3.341	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C

Name:

(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

DrugBank:

DB07703

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).