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BioLiP

PDB CCD ID: 3FF
Number of entries in BioLiP: 2
Chemical formula: C24 H21 F2 N O4
InChI: InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1
InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OC[C@@H](CO)O
ACDLabs 12.01Fc1ccc(c(F)c1)Nc4cc3c(C(=O)c2c(ccc(OCC(O)CO)c2)CC3)cc4
CACTVS 3.370OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)cc4F)ccc3C(=O)c2c1
OpenEye OEToolkits 1.7.0c1cc2c(cc1Nc3ccc(cc3F)F)CCc4ccc(cc4C2=O)OCC(CO)O
Name:2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one
ChEMBL: CHEMBL2152944
ZINC: ZINC000082165247
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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