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SummaryGeometryRelated PDB entries

77W

Summary
Name:(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
Formula:C25 H22 F N O3
Formal charge:0
Formula weight:403.445 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-{4-[(1R)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits2.0.6(~{E})-3-[4-[(1~{R})-2-(4-fluorophenyl)-1-methyl-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(cc3CCN(c1ccc(cc1)F)C(C)(c2ccc(cc2)[C@H]=[C@H]C(O)=O)c3c4)O
InChIInChI1.03InChI=1S/C25H22FNO3/c1-25(19-5-2-17(3-6-19)4-13-24(29)30)23-12-11-22(28)16-18(23)14-15-27(25)21-9-7-20(26)8-10-21/h2-13,16,28H,14-15H2,1H3,(H,29,30)/b13-4+/t25-/m1/s1
InChIKeyInChI1.03NZVCGXAIFBXHCL-UITUQSNXSA-N
SMILES_CANONICALCACTVS3.385C[C@@]1(N(CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(/C=C/C(O)=O)cc4
SMILESCACTVS3.385C[C]1(N(CCc2cc(O)ccc12)c3ccc(F)cc3)c4ccc(C=CC(O)=O)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@]1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(cc4)/C=C/C(=O)O
SMILESOpenEye OEToolkits2.0.6CC1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(cc4)C=CC(=O)O

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PDB entries from 2024-07-10

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