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BioLiP

PDB CCD ID: SE0
Number of entries in BioLiP: 0
Chemical formula: C17 H23 N3 O7 S2
InChI: InChI=1S/C17H23N3O7S2/c1-8-7-29-14(20-12(8)16(24)25)13(17(26)27-6-10(18)15(22)23)19-11(21)5-9-3-2-4-28-9/h9-10,13-14H,1-7,18H2,(H,19,21)(H,22,23)(H,24,25)/t9-,10+,13+,14-/m1/s1
InChIKey: FCBSKCJFRDWCLK-XXSPCDMZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](COC(=O)[CH](NC(=O)C[CH]1CCCS1)[CH]2SCC(=C)C(=N2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)CC2CCCS2
CACTVS 3.341N[C@@H](COC(=O)[C@@H](NC(=O)C[C@H]1CCCS1)[C@H]2SCC(=C)C(=N2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C(=O)OCC(C(=O)O)N)NC(=O)CC2CCCS2
ACDLabs 10.04O=C(NC(C(=O)OCC(C(=O)O)N)C1N=C(C(=O)O)\C(=C)CS1)CC2SCCC2
Name:(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000058660924
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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