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BioLiP

PDB CCD ID: CFU
Number of entries in BioLiP: 2
Chemical formula: C10 H14 N2 O4 S
InChI: InChI=1S/C10H14N2O4S/c1-5-4-17-9(12-8(5)10(15)16)7(3-13)11-6(2)14/h3,7,9,12H,4H2,1-2H3,(H,11,14)(H,15,16)/t7-,9-/m1/s1
InChIKey: POOBXVPMJBGTRO-VXNVDRBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O
OpenEye OEToolkits 1.7.6CC1=C(NC(SC1)C(C=O)NC(=O)C)C(=O)O
ACDLabs 12.01O=CC(NC(=O)C)C1SCC(=C(C(=O)O)N1)C
OpenEye OEToolkits 1.7.6CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C)C(=O)O
CACTVS 3.385CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O
Name:(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000103536266
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)(download the PDF file).
  • 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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