BioLiP

PDB

BioLiP

PDB CCD ID:

OFT

Number of entries in BioLiP:

Chemical formula:

C20 H20 N4 O4 S

InChI:

InChI=1S/C20H20N4O4S/c1-3-24(4-2)29(27,28)12-9-10-16-14(11-12)17(20(25)22-16)19-18(23-26)13-7-5-6-8-15(13)21-19/h5-11,21,26H,3-4H2,1-2H3,(H,22,25)/b19-17-,23-18+

InChIKey:

ZZYLNEHSVPINPK-LCLDVOFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2
OpenEye OEToolkits 1.7.2	CCN(CC)S(=O)(=O)c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)/C(=O)N2
CACTVS 3.370	CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=NO)c2c1
ACDLabs 12.01	O=S(=O)(c1cc\2c(cc1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4)N(CC)CC
CACTVS 3.370	CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C/3Nc4ccccc4C/3=N/O)/c2c1

Name:

(3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide

ZINC:

ZINC000095921240

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).