BioLiP

PDB

BioLiP

PDB CCD ID:

UQE

Number of entries in BioLiP:

Chemical formula:

C21 H20 N6 O5 S2

InChI:

InChI=1S/C21H20N6O5S2/c28-16-6-4-14(5-7-16)11-18(21(29)25-30)27-13-15(24-26-27)12-23-34(31,32)20-9-8-19(33-20)17-3-1-2-10-22-17/h1-10,13,18,23,28,30H,11-12H2,(H,25,29)/t18-/m0/s1

InChIKey:

QHHWCHMBFWYFFS-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)[CH](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2
OpenEye OEToolkits 2.0.7	c1ccnc(c1)c2ccc(s2)S(=O)(=O)NCc3cn(nn3)C(Cc4ccc(cc4)O)C(=O)NO
OpenEye OEToolkits 2.0.7	c1ccnc(c1)c2ccc(s2)S(=O)(=O)NCc3cn(nn3)[C@@H](Cc4ccc(cc4)O)C(=O)NO
CACTVS 3.385	ONC(=O)[C@H](Cc1ccc(O)cc1)n2cc(CN[S](=O)(=O)c3sc(cc3)c4ccccn4)nn2

Name:

(2~{S})-3-(4-hydroxyphenyl)-~{N}-oxidanyl-2-[4-[[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]propanamide

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).