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FS8

Summary
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
Formula:C31 H27 F N2 O5
Formal charge:0
Formula weight:526.555 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
OpenEye OEToolkits1.7.6N-[5-[[9-[(2R)-2,3-bis(oxidanyl)propoxy]-11-oxidanylidene-5,6-dihydrodibenzo[2,1-[7]annulen-3-yl]amino]-2-fluoranyl-phenyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
InChIInChI1.03InChI=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
InChIKeyInChI1.03ZPBRNNLSMHDHFY-XMMPIXPASA-N
SMILES_CANONICALCACTVS3.370OC[C@@H](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
SMILESCACTVS3.370OC[CH](O)COc1ccc2CCc3cc(Nc4ccc(F)c(NC(=O)c5ccccc5)c4)ccc3C(=O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OC[C@@H](CO)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)CCc5ccc(cc5C4=O)OCC(CO)O

217705

PDB entries from 2024-03-27

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