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L5B

Summary
Name:6-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid
Formula:C31 H30 Cl2 F N O3
Formal charge:0
Formula weight:554.479 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.76-(2,4-dichlorophenyl)-5-[4-[(3~{S})-1-(3-fluoranylpropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7~{H}-benzo[7]annulene-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)/t25-/m0/s1
InChIKeyInChI1.03KISZAGQTIXIVAR-VWLOTQADSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
SMILESCACTVS3.385OC(=O)c1ccc2c(CCCC(=C2c3ccc(O[CH]4CCN(CCCF)C4)cc3)c5ccc(Cl)cc5Cl)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)O[C@H]5CCN(C5)CCCF
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C2=C(CCCc3c2ccc(c3)C(=O)O)c4ccc(cc4Cl)Cl)OC5CCN(C5)CCCF

218853

PDB entries from 2024-04-24

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