BioLiP

PDB

BioLiP

PDB CCD ID:

60K

Number of entries in BioLiP:

Chemical formula:

C15 H12 N4 O5 S

InChI:

InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)

InChIKey:

JHTDQQNFBRWRSP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(O)=O)cc1
OpenEye OEToolkits 1.7.2	c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)O)S(=O)(=O)N
CACTVS 3.370	N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
ACDLabs 12.01	O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)O
OpenEye OEToolkits 1.7.2	c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)O)S(=O)(=O)N

Name:

(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid

ZINC:

ZINC000034649918

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).