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BioLiP

PDB CCD ID: 1U5
Number of entries in BioLiP: 2
Chemical formula: C10 H14 O4
InChI: InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)/t9-,10+/m1/s1
InChIKey: KPWKPGFLZGMMFX-ZJUUUORDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C12OC(=O)C(CC1)(C2(C)C)C
OpenEye OEToolkits 1.7.6CC1(C2(CCC1(OC2=O)C(=O)O)C)C
CACTVS 3.370CC1(C)[C@]2(C)CC[C@]1(OC2=O)C(O)=O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@](C1(C)C)(OC2=O)C(=O)O
CACTVS 3.370CC1(C)[C]2(C)CC[C]1(OC2=O)C(O)=O
Name:(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
ZINC: ZINC000000120615
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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