BioLiP

PDB

BioLiP

PDB CCD ID:

A1CAO

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O5 S

InChI:

InChI=1S/C15H13N3O5S/c16-14-9-15(19)18(17-14)10-6-7-12(13(8-10)24(20,21)22)23-11-4-2-1-3-5-11/h1-8H,9H2,(H2,16,17)(H,20,21,22)

InChIKey:

ZZSAILZSWKPTCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Oc2ccc(cc2S(=O)(=O)O)N3C(=O)CC(=N3)N
ACDLabs 14.52	O=S(=O)(O)c1cc(ccc1Oc1ccccc1)N1N=C(N)CC1=O
CACTVS 3.385	NC1=NN(C(=O)C1)c2ccc(Oc3ccccc3)c(c2)[S](O)(=O)=O

Name:

(5M)-5-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid

ChEMBL:

CHEMBL5494802

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).