BioLiP

PDB

BioLiP

PDB CCD ID:

A1L1M

Number of entries in BioLiP:

Chemical formula:

C18 H26 O2

InChI:

InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-10,16,20H,11-12H2,1-5H3/b8-6+,10-9+,13-7+/t16-/m0/s1

InChIKey:

JLNMEHQAHDSEEE-FRIDJMAZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=O)C)C
CACTVS 3.385	CC(=O)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C
CACTVS 3.385	CC(=O)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C
OpenEye OEToolkits 2.0.7	CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=CC=CC(=O)C)C

Name:

(7E)-6-methyl-8-[(4S)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octa-3,5,7-trien-2-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).