SEQ2FUN

BioLiP

PDB CCD ID: A1JNQ
Number of entries in BioLiP: 1
Chemical formula: C15 H23 N5 O8 S2
InChI: InChI=1S/C15H23N5O8S2/c1-8(20-30(24,25)26)9(5-21)17-13(23)12(10-7-29-14(16)18-10)19-27-6-11(22)28-15(2,3)4/h5,7-9,20H,6H2,1-4H3,(H2,16,18)(H,17,23)(H,24,25,26)/t8-,9+/m0/s1
InChIKey: VKHLDMKKUGJGSJ-DTWKUNHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C=O)NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(n1)N)NS(=O)(=O)O
CACTVS 3.385C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)C(=N/OCC(=O)OC(C)(C)C)\c1csc(N)n1)C=O
OpenEye OEToolkits 2.0.7CC(C(C=O)NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(n1)N)NS(=O)(=O)O
CACTVS 3.385C[CH](N[S](O)(=O)=O)[CH](NC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1)C=O
Name:[(2~{S},3~{S})-3-[[2-(2-azanylidene-1,3-thiazolidin-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-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).