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BioLiP

PDB CCD ID: FS8
Number of entries in BioLiP: 1
Chemical formula: C31 H27 F N2 O5
InChI: InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1
InChIKey: ZPBRNNLSMHDHFY-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OCC(CO)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OC[C@@H](CO)O
CACTVS 3.370OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
ACDLabs 12.01Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
CACTVS 3.370OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
Name:N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
ChEMBL: CHEMBL4575052
ZINC: ZINC000098208899
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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