BioLiP

PDB

BioLiP

PDB CCD ID:

KVK

Number of entries in BioLiP:

Chemical formula:

C21 H28 N4 O5 S2

InChI:

InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1

InChIKey:

VNMXCAMPCSTLPS-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CC(C)N1C(C(=C(S1(=O)=O)c2ccccc2)NCCCCc3cccc(n3)S(=O)(=O)N)O
CACTVS 3.385	CC(C)N1[C@@H](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O

Name:

6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide

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).