SEQ2FUN

BioLiP

PDB CCD ID: 8VV
Number of entries in BioLiP: 4
Chemical formula: C12 H21 N4 O5 S
InChI: InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22+/m0/s1
InChIKey: CSTNDZVKJNPMIG-YWHIBEFZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.385C[N+](C)(C)[CH](Cc1c[nH]c(n1)[S](=O)C[CH](N)C(O)=O)C(O)=O
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)[S@](=O)C[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[N+](C)(C)C(Cc1c[nH]c(n1)S(=O)CC(C(=O)O)N)C(=O)O
ACDLabs 12.01O=S(CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
Name:(1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
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).