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BioLiP

PDB CCD ID: 4OV
Number of entries in BioLiP: 0
Chemical formula: C19 H24 N4 O7 S
InChI: InChI=1S/C19H24N4O7S/c1-9-8-31-16(23-13(9)18(27)28)14(19(29)30-7-11(20)17(25)26)22-15(24)12(21)10-5-3-2-4-6-10/h2-6,11-12,14,16,23H,7-8,20-21H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t11-,12+,14-,16+/m0/s1
InChIKey: MDWSKJLKCDZDJQ-CQJJVWNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C(c2ccccc2)N)C(=O)O
OpenEye OEToolkits 1.9.2CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)[C@@H](c2ccccc2)N)C(=O)O
CACTVS 3.385CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(=O)OC[CH](N)C(O)=O)C(O)=O
ACDLabs 12.01C(O)(=O)C1=C(C)CSC(N1)C(C(=O)OCC(C(O)=O)N)NC(C(N)c2ccccc2)=O
CACTVS 3.385CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(=O)OC[C@H](N)C(O)=O)C(O)=O
Name:(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000263620736
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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