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BioLiP

PDB CCD ID: UA7
Number of entries in BioLiP: 2
Chemical formula: C31 H23 Br O3
InChI: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2/t23-,27-/m1/s1
InChIKey: VEUZZDOCACZPRY-YIXXDRMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(CC2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H](C[C@H]2C3=C(c4ccccc4OC3=O)O)c5ccc(cc5)c6ccc(cc6)Br
CACTVS 3.385OC1=C([CH]2C[CH](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
ACDLabs 12.01C4C(c2ccc(c1ccc(cc1)Br)cc2)Cc3ccccc3C4C=5C(Oc6c(C=5O)cccc6)=O
CACTVS 3.385OC1=C([C@@H]2C[C@@H](Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16
Name:Brodifacoum;
3-[(1R,3S)-3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-1-benzopyran-2-one
ZINC: ZINC000028818593
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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