BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNT

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O8 S2

InChI:

InChI=1S/C12H17N5O8S2/c1-6(17-27(21,22)23)7(3-18)14-11(20)10(8-5-26-12(13)15-8)16-25-4-9(19)24-2/h3,5-7,17H,4H2,1-2H3,(H2,13,15)(H,14,20)(H,21,22,23)/t6-,7+/m0/s1

InChIKey:

JSCREYWKSPYSLM-NKWVEPMBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CO/N=C(/C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1csc(N)n1
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)C(=NOCC(=O)OC)c1csc(n1)N)NS(=O)(=O)O
CACTVS 3.385	COC(=O)CON=C(C(=O)N[CH](C=O)[CH](C)N[S](O)(=O)=O)c1csc(N)n1
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)C(=NOCC(=O)OC)c1csc(n1)N)NS(=O)(=O)O

Name:

[(2~{S},3~{S})-3-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxidanylidene-ethoxy)imino-ethanoyl]amino]-4-oxidanylidene-butan-2-yl]sulfamic acid

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).