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SummaryGeometryRelated PDB entries

O20

Summary
Name:(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
Formula:C36 H46 Cl N3 O3
Formal charge:0
Formula weight:604.222 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-tert-butoxy[(5M)-5-{2-[(2-chloro-6-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-yl}-4-(4,4-dimethylpiperidin-1-yl)-2-methylpyridin-3-yl]acetic acid
OpenEye OEToolkits2.0.7(2~{S})-2-[5-[2-[(2-chloranyl-6-methyl-phenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(OC(C)(C)C)c1c(N2CCC(C)(C)CC2)c(cnc1C)c1ccc2CN(CCc2c1)Cc1c(C)cccc1Cl
InChIInChI1.03InChI=1S/C36H46ClN3O3/c1-23-9-8-10-30(37)29(23)22-39-16-13-25-19-26(11-12-27(25)21-39)28-20-38-24(2)31(33(34(41)42)43-35(3,4)5)32(28)40-17-14-36(6,7)15-18-40/h8-12,19-20,33H,13-18,21-22H2,1-7H3,(H,41,42)/t33-/m0/s1
InChIKeyInChI1.03KETKYQCQNXUIQX-XIFFEERXSA-N
SMILES_CANONICALCACTVS3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([C@H](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
SMILESCACTVS3.385Cc1cccc(Cl)c1CN2CCc3cc(ccc3C2)c4cnc(C)c([CH](OC(C)(C)C)C(O)=O)c4N5CCC(C)(C)CC5
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C)Cl
SMILESOpenEye OEToolkits2.0.7Cc1cccc(c1CN2CCc3cc(ccc3C2)c4cnc(c(c4N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C)Cl

227344

数据于2024-11-13公开中

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