SEQ2FUN

BioLiP

PDB CCD ID: 3S3
Number of entries in BioLiP: 4
Chemical formula: C16 H20 N3 O5 S
InChI: InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1
InChIKey: IEICSSILTYFRBD-QLXFMQRKSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)[NH3+]
CACTVS 3.385C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)C(c2ccccc2)[NH3+]
ACDLabs 12.01O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2
CACTVS 3.385C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O
Name:(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
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).