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BioLiP

PDB CCD ID: BIY
Number of entries in BioLiP: 6
Chemical formula: C8 H11 N O4 S
InChI: InChI=1S/C8H11NO4S/c1-8(2)5(7(12)13)9-3-4(14-8)6(10)11/h3,5,9H,1-2H3,(H,10,11)(H,12,13)/t5-/m0/s1
InChIKey: VSZLPINYHQLOJH-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1([C@@H](NC=C(S1)C(=O)O)C(=O)O)C
CACTVS 3.352CC1(C)SC(=CN[C@H]1C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C=1SC(C)(C)C(C(=O)O)NC=1
CACTVS 3.352CC1(C)SC(=CN[CH]1C(O)=O)C(O)=O
OpenEye OEToolkits 1.6.1CC1(C(NC=C(S1)C(=O)O)C(=O)O)C
Name:(3S)-2,2-dimethyl-3,4-dihydro-2H-1,4-thiazine-3,6-dicarboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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