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BioLiP

PDB CCD ID: 56X
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N O6 S
InChI: InChI=1S/C15H21NO6S/c1-6(2)22-9(18)5-23-13-7(3)11-10(8(4)17)14(19)16(11)12(13)15(20)21/h6-8,10-11,17H,5H2,1-4H3,(H,20,21)/t7-,8-,10-,11-/m1/s1
InChIKey: ZNVHAIJDJMRLJY-YJFSRANCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)[C@@H](C)O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N2[CH]([CH]1C)[CH]([CH](C)O)C2=O)C(O)=O
CACTVS 3.385CC(C)OC(=O)CSC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C2C(C(=O)N2C(=C1SCC(=O)OC(C)C)C(=O)O)C(C)O
Name:(4R,5S,6S)-6-((R)-1-hydroxyethyl)-3-((2-isopropoxy-2-oxoethyl)thio)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-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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