BioLiP

PDB

BioLiP

PDB CCD ID:

8TF

Number of entries in BioLiP:

Chemical formula:

C30 H34 N2 O2

InChI:

InChI=1S/C30H34N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-20H,7-8H2,1-6H3/b25-17+,26-18+/t19-,20-

InChIKey:

RFXRJJSGFNDERY-FAKNRSBRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN\1c2ccccc2C(C)(C)C\1=C\[C@@H]3C(=O)[C@@H](\C=C/4N(CC)c5ccccc5C/4(C)C)C3=O
OpenEye OEToolkits 2.0.7	CCN1c2ccccc2C(C1=CC3C(=O)C(C3=O)C=C4C(c5ccccc5N4CC)(C)C)(C)C
CACTVS 3.385	CCN1c2ccccc2C(C)(C)C1=C[CH]3C(=O)[CH](C=C4N(CC)c5ccccc5C4(C)C)C3=O
OpenEye OEToolkits 2.0.7	CCN1/C(=C/C2C(=O)C(C2=O)/C=C\3/N(c4c(cccc4)C3(C)C)CC)/C(c5c1cccc5)(C)C

Name:

2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione;
Dye with squaraine-scaffold

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).