SEQ2FUN

BioLiP

PDB CCD ID: A1JNW
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N2 O6 S
InChI: InChI=1S/C12H16N2O6S/c1-8(14-21(18,19)20)11(7-15)13-12(17)6-9-3-2-4-10(16)5-9/h2-5,7-8,11,14,16H,6H2,1H3,(H,13,17)(H,18,19,20)/t8-,11+/m0/s1
InChIKey: BGKLUSZMZVNGOO-GZMMTYOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O
OpenEye OEToolkits 2.0.7C[C@@H]([C@@H](C=O)NC(=O)Cc1cccc(c1)O)NS(=O)(=O)O
CACTVS 3.385C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1cccc(O)c1)C=O
CACTVS 3.385C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1cccc(O)c1)C=O
Name:[(2~{S},3~{S})-3-[2-(3-hydroxyphenyl)ethanoylamino]-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).