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BioLiP

PDB CCD ID: LRA
Number of entries in BioLiP: 2
Chemical formula: C16 H11 Br O4
InChI: InChI=1S/C16H11BrO4/c17-11-6-4-9(5-7-11)13-14(19)16(20)21-15(13)10-2-1-3-12(18)8-10/h1-8,15,18-19H/t15-/m1/s1
InChIKey: AXUOPMIBBDYMEV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)[C@@H]2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385Oc1cccc(c1)[CH]2OC(=O)C(=C2c3ccc(Br)cc3)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C2C(=C(C(=O)O2)O)c3ccc(cc3)Br
CACTVS 3.385Oc1cccc(c1)[C@H]2OC(=O)C(=C2c3ccc(Br)cc3)O
Name:(2R)-3-(4-bromophenyl)-2-(3-hydroxyphenyl)-4-oxidanyl-2H-furan-5-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).
  • 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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