BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNP

Number of entries in BioLiP:

Chemical formula:

C10 H16 N6 O6 S2

InChI:

InChI=1S/C10H16N6O6S2/c1-3-22-14-7(8-13-10(11)23-15-8)9(18)12-6(4-17)5(2)16-24(19,20)21/h4-6,16H,3H2,1-2H3,(H,12,18)(H2,11,13,15)(H,19,20,21)/b14-7-/t5-,6+/m0/s1

InChIKey:

YJODLKIDYNCMJI-SVWSLXTCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCO\N=C(/C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1nsc(N)n1
OpenEye OEToolkits 2.0.7	CCO/N=C(/c1nc(sn1)N)\C(=O)N[C@H](C=O)[C@H](C)NS(=O)(=O)O
OpenEye OEToolkits 2.0.7	CCON=C(c1nc(sn1)N)C(=O)NC(C=O)C(C)NS(=O)(=O)O
CACTVS 3.385	CCON=C(C(=O)N[CH](C=O)[CH](C)N[S](O)(=O)=O)c1nsc(N)n1

Name:

[(2~{S},3~{S})-3-[[(2~{Z})-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-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).