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BioLiP

PDB CCD ID: 63U
Number of entries in BioLiP: 3
Chemical formula: C16 H19 N3 O4 S
InChI: InChI=1S/C16H19N3O4S/c1-9-8-24-15(19-13(9)16(22)23)11(7-20)18-14(21)12(17)10-5-3-2-4-6-10/h2-7,11-12,15,19H,8,17H2,1H3,(H,18,21)(H,22,23)/t11-,12-,15+/m1/s1
InChIKey: YUNPQAOWKVWRNR-JMSVASOKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C1=C(C)CSC(N1)C(C=O)NC(C(c2ccccc2)N)=O)O
OpenEye OEToolkits 2.0.4CC1=C(NC(SC1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O
OpenEye OEToolkits 2.0.4CC1=C(N[C@@H](SC1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O
CACTVS 3.385CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C=O)C(O)=O
CACTVS 3.385CC1=C(N[C@@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O)C(O)=O
Name:(2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000584905337
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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