BioLiP

PDB

BioLiP

PDB CCD ID:

O8K

Number of entries in BioLiP:

Chemical formula:

C17 H28 O3

InChI:

InChI=1S/C17H28O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,16+,17+/m1/s1

InChIKey:

GNVGUUJMZICZND-YFFRELIDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CO[CH]1C=CCCCCC(=O)CCC(=C[CH](C)[CH]1O)C
OpenEye OEToolkits 1.7.0	CC1C=C(CCC(=O)CCCCC=CC(C1O)OC)C
CACTVS 3.370	CO[C@H]1\C=C\CCCCC(=O)CCC(=C\[C@@H](C)[C@@H]1O)/C
OpenEye OEToolkits 1.7.0	C[C@@H]1/C=C(\CCC(=O)CCCC/C=C/[C@@H]([C@H]1O)OC)/C
ACDLabs 12.01	O=C1CCCCC=CC(OC)C(O)C(C=C(CC1)C)C

Name:

(4Z,6R,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one

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).