BioLiP

PDB

BioLiP

PDB CCD ID:

8E9

Number of entries in BioLiP:

Chemical formula:

C21 H16 N2 O5 S

InChI:

InChI=1S/C21H16N2O5S/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)

InChIKey:

AYMOWRNYHLSUHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)S(=O)(=O)O
CACTVS 3.385	Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S](O)(=O)=O)c1
ACDLabs 12.01	O=S(=O)(O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4cc(ccc4)C

Name:

1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE

ChEMBL:

CHEMBL1207842

ZINC:

ZINC000029131032

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).