BioLiP

PDB

BioLiP

PDB CCD ID:

ZZY

Number of entries in BioLiP:

Chemical formula:

C14 H10 N4 O5 S

InChI:

InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)

InChIKey:

USLOIFPDNUDIEG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)n2ccc3c2cc(cn3)C(=O)N
CACTVS 3.352	NC(=O)c1cnc2ccn(c2c1)[S](=O)(=O)c3ccccc3[N+]([O-])=O
ACDLabs 10.04	[O-][N+](=O)c1ccccc1S(=O)(=O)n3c2cc(cnc2cc3)C(=O)N

Name:

1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE

ChEMBL:

CHEMBL561660

DrugBank:

DB08791

ZINC:

ZINC000043075275

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).