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BioLiP

PDB CCD ID: CD6
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N2 O4 S
InChI: InChI=1S/C16H16N2O4S/c1-10-9-23-15(18-14(10)16(21)22)12(8-19)17-13(20)7-11-5-3-2-4-6-11/h2-6,8,12,15H,1,7,9H2,(H,17,20)(H,21,22)/t12-,15-/m1/s1
InChIKey: ISCTZDPSWLBTMN-IUODEOHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2ccccc2
OpenEye OEToolkits 1.7.6C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2ccccc2
CACTVS 3.370OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2ccccc2)C=O
CACTVS 3.370OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2ccccc2)C=O
ACDLabs 12.01O=CC(NC(=O)Cc1ccccc1)C2N=C(C(=O)O)\C(=C)CS2
Name:(2R)-5-methylidene-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000095920612
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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