BioLiP

PDB

BioLiP

PDB CCD ID:

AQ6

Number of entries in BioLiP:

Chemical formula:

C31 H32 N4 O4

InChI:

InChI=1S/C31H32N4O4/c32-28-25(35-16-14-34(15-17-35)21-6-2-1-3-7-21)18-24(33-20-12-10-19(11-13-20)31(38)39)26-27(28)30(37)23-9-5-4-8-22(23)29(26)36/h4-5,8-13,18,21,33H,1-3,6-7,14-17,32H2,(H,38,39)

InChIKey:

YLGUWQFLCMWHDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)N4CCN(CC4)C5CCCCC5)Nc6ccc(cc6)C(=O)O
CACTVS 3.385	Nc1c(cc(Nc2ccc(cc2)C(O)=O)c3C(=O)c4ccccc4C(=O)c13)N5CCN(CC5)C6CCCCC6

Name:

4-[[4-azanyl-3-(4-cyclohexylpiperazin-1-yl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]benzoic acid

ChEMBL:

CHEMBL4556229

DrugBank:

DB18052

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).