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BioLiP

PDB CCD ID: 3S0
Number of entries in BioLiP: 8
Chemical formula: C16 H18 N4 O9 S
InChI: InChI=1S/C16H18N4O9S/c1-27-20-10(8-3-2-4-28-8)12(21)18-11(15(24)25)13-19-9(14(22)23)7(6-30-13)5-29-16(17)26/h2-4,7,11,13H,5-6H2,1H3,(H2,17,26)(H,18,21)(H,22,23)(H,24,25)/b20-10-/t7-,11-,13+/m0/s1
InChIKey: AYUIRPIPSPPXAA-NEHUYCMOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(NC(=O)C(=N\OC)/c1occc1)C2N=C(C(=O)O)C(COC(=O)N)CS2
CACTVS 3.385CO\N=C(/C(=O)N[C@@H]([C@H]1SC[C@H](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2
CACTVS 3.385CON=C(C(=O)N[CH]([CH]1SC[CH](COC(N)=O)C(=N1)C(O)=O)C(O)=O)c2occc2
OpenEye OEToolkits 1.7.6CON=C(c1ccco1)C(=O)NC(C2N=C(C(CS2)COC(=O)N)C(=O)O)C(=O)O
OpenEye OEToolkits 1.7.6CO/N=C(/c1ccco1)\C(=O)N[C@@H]([C@@H]2N=C([C@H](CS2)COC(=O)N)C(=O)O)C(=O)O
Name:(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000219058912
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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