BioLiP

PDB

BioLiP

PDB CCD ID:

30U

Number of entries in BioLiP:

Chemical formula:

C15 H14 N4 O4 S

InChI:

InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)2-1-3-12(13)23-8-9-4-6-10(7-5-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)

InChIKey:

AVKNBINNLVQZGS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)ccc3
OpenEye OEToolkits 1.7.6	c1cc2c(c(c1)OCc3ccc(cc3)S(=O)(=O)O)c(nc(n2)N)N
CACTVS 3.385	Nc1nc(N)c2c(OCc3ccc(cc3)[S](O)(=O)=O)cccc2n1

Name:

4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid

ZINC:

ZINC000230498320

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).