BioLiP

PDB

BioLiP

PDB CCD ID:

ZTE

Number of entries in BioLiP:

Chemical formula:

C16 H16 N6 O4 S2

InChI:

InChI=1S/C16H16N6O4S2/c17-10(5-13(18)23)16(24)22-28(25,26)9-3-1-2-8(4-9)12-6-11-14(27-12)15(19)21-7-20-11/h1-4,6-7,10H,5,17H2,(H2,18,23)(H,22,24)(H2,19,20,21)/t10-/m0/s1

InChIKey:

YYLYXTNPSXPFAU-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)C(CC(=O)N)N)c2cc3c(s2)c(ncn3)N
CACTVS 3.385	N[CH](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2
ACDLabs 12.01	NC(=O)CC(N)C(=O)NS(=O)(=O)c1cccc(c1)c1cc2ncnc(N)c2s1
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)[C@H](CC(=O)N)N)c2cc3c(s2)c(ncn3)N
CACTVS 3.385	N[C@@H](CC(N)=O)C(=O)N[S](=O)(=O)c1cccc(c1)c2sc3c(N)ncnc3c2

Name:

N~1~-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-aspartamide

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).