BioLiP

PDB

BioLiP

PDB CCD ID:

A9S

Number of entries in BioLiP:

Chemical formula:

C15 H20 O4

InChI:

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1

InChIKey:

JLIDBLDQVAYHNE-QHFMCZIYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1=CC(=O)CC([C@@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C
ACDLabs 12.01	O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
OpenEye OEToolkits 1.7.6	CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
CACTVS 3.370	CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
CACTVS 3.370	CC(/C=C/[C@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O

Name:

(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

ZINC:

ZINC000004492869

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).