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BioLiP

PDB CCD ID: CE0
Number of entries in BioLiP: 0
Chemical formula: C17 H26 N6 O8 S2
InChI: InChI=1S/C17H26N6O8S2/c1-6-4-32-13(22-9(6)15(27)28)11(16(29)31-3-7(18)14(25)26)21-12(24)10(23-30-2)8-5-33-17(19)20-8/h7-8,10-11,13,22-23H,3-5,18H2,1-2H3,(H2,19,20)(H,21,24)(H,25,26)(H,27,28)/t7-,8+,10+,11-,13+/m0/s1
InChIKey: BJJLQDBWOOZXNR-HURACDMBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=C(N[C@H](SC1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O
CACTVS 3.341CON[C@H]([C@H]1CSC(=N1)N)C(=O)N[C@@H]([C@@H]2NC(=C(C)CS2)C(O)=O)C(=O)OC[C@H](N)C(O)=O
CACTVS 3.341CON[CH]([CH]1CSC(=N1)N)C(=O)N[CH]([CH]2NC(=C(C)CS2)C(O)=O)C(=O)OC[CH](N)C(O)=O
OpenEye OEToolkits 1.5.0CC1=C(NC(SC1)C(C(=O)OCC(C(=O)O)N)NC(=O)C(C2CSC(=N2)N)NOC)C(=O)O
ACDLabs 10.04O=C(O)C(N)COC(=O)C(NC(=O)C(NOC)C1N=C(SC1)N)C2SCC(=C(N2)C(=O)O)C
Name:(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-1-{[(2R)-2-[(4S)-2-amino-4,5-dihydro-1,3-thiazol-4-yl]-2-(methoxyamino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000103536077
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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