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BioLiP

PDB CCD ID: CD8
Number of entries in BioLiP: 4
Chemical formula: C16 H16 N2 O5 S
InChI: InChI=1S/C16H16N2O5S/c1-10-8-24-15(17-12(10)14(21)22)16(9-19,23-2)18-13(20)11-6-4-3-5-7-11/h3-7,9,15H,1,8H2,2H3,(H,18,20)(H,21,22)/t15-,16+/m1/s1
InChIKey: DDPBNTJUSOYARI-CVEARBPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2
CACTVS 3.370CO[C@@](NC(=O)c1ccccc1)(C=O)[C@H]2SCC(=C)C(=N2)C(O)=O
CACTVS 3.370CO[C](NC(=O)c1ccccc1)(C=O)[CH]2SCC(=C)C(=N2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1N=C(C(=C)CS1)C(=O)O)NC(=O)c2ccccc2
ACDLabs 12.01O=CC(OC)(NC(=O)c1ccccc1)C2N=C(C(=O)O)\C(=C)CS2
Name:(2R)-2-[(1S)-1-(benzoylamino)-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000095921292
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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