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BioLiP Library

PDB CCD ID: D4U
Number of entries in BioLiP: 4
Chemical formula: C16 H20 O4
InChI: InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
InChIKey: DGZHGFFAXFRYBW-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cc(c2c1CC(OC2=O)CC3CCCCC3)O)O
CACTVS 3.385Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
CACTVS 3.385Oc1cc(O)c2C(=O)O[C@@H](CC3CCCCC3)Cc2c1
OpenEye OEToolkits 2.0.7c1c(cc(c2c1C[C@@H](OC2=O)CC3CCCCC3)O)O
Name:(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
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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