BioLiP

PDB

BioLiP

PDB CCD ID:

F4F

Number of entries in BioLiP:

Chemical formula:

C15 H22 O5

InChI:

InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1

InChIKey:

TVCGWSMBKPHYFK-BLTAXRJOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H]1CC[C@](C)(O)[C@@H]2[C@@H]1C=C(COC2=O)C(O)=O
CACTVS 3.385	CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(C)O
OpenEye OEToolkits 2.0.7	CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(C)O

Name:

(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

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).