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BioLiP

PDB CCD ID: MX0
Number of entries in BioLiP: 5
Chemical formula: C13 H16 N2 O8
InChI: InChI=1S/C13H16N2O8/c1-5-4-23-12-13(22-3,14-8(16)6(2)9(17)18)11(21)15(12)7(5)10(19)20/h6,12H,4H2,1-3H3,(H,14,16)(H,17,18)(H,19,20)/t6-,12-,13+/m1/s1
InChIKey: YBMCFSXASNJPNA-SMOQUIODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(N2C(C(C2=O)(NC(=O)C(C)C(=O)O)OC)OC1)C(=O)O
ACDLabs 12.01O=C1N2C(=C(C)COC2C1(OC)NC(=O)C(C)C(=O)O)C(=O)O
CACTVS 3.385CO[C]1(NC(=O)[CH](C)C(O)=O)[CH]2OCC(=C(N2C1=O)C(O)=O)C
CACTVS 3.385CO[C@]1(NC(=O)[C@@H](C)C(O)=O)[C@H]2OCC(=C(N2C1=O)C(O)=O)C
OpenEye OEToolkits 2.0.7CC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)[C@@H](C)C(=O)O)OC)OC1)C(=O)O
Name:(1R,6R,7R)-7-[(2R)-2-carboxypropanamido]-7-methoxy-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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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