BioLiP

PDB

BioLiP

PDB CCD ID:

RNB

Number of entries in BioLiP:

Chemical formula:

C18 H23 Cl O3

InChI:

InChI=1S/C18H23ClO3/c1-11(2)6-5-7-12(3)8-9-14-17(21)15(10-20)13(4)16(19)18(14)22/h6,8,10,21-22H,5,7,9H2,1-4H3/b12-8+

InChIKey:

UEUMAXMCCDEOIJ-XYOKQWHBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O
CACTVS 3.370	CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(c(c1Cl)O)C/C=C(\C)/CCC=C(C)C)O)C=O
OpenEye OEToolkits 1.7.6	Cc1c(c(c(c(c1Cl)O)CC=C(C)CCC=C(C)C)O)C=O
ACDLabs 12.01	Clc1c(c(c(O)c(c1O)C\C=C(/C)CC\C=C(/C)C)C=O)C

Name:

3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,6-dihydroxy-2-methylbenzaldehyde;
Colletochlorin B

ChEMBL:

CHEMBL4294528

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).