BioLiP

PDB

BioLiP

PDB CCD ID:

9BL

Number of entries in BioLiP:

Chemical formula:

C19 H23 Cl O5

InChI:

InChI=1S/C19H23ClO5/c1-11(6-5-7-12(2)19(24)25-4)8-9-14-17(22)15(10-21)13(3)16(20)18(14)23/h7-8,10,22-23H,5-6,9H2,1-4H3/b11-8+,12-7+

InChIKey:

MGCXWBJRVAUHQF-NFLJZBCPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)C(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C(=O)OC)O)C=O
OpenEye OEToolkits 2.0.6	Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CC/C=C(\C)/C(=O)OC)O)C=O
CACTVS 3.385	COC(=O)/C(C)=C/CC\C(C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O
ACDLabs 12.01	COC(=O)C(C)=[C@H]CCC(=[C@H]Cc1c(c(C=O)c(C)c(Cl)c1O)O)C

Name:

methyl (2E,6E)-8-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-2,6-dimethylocta-2,6-dienoate

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).