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SummaryGeometryRelated PDB entries

QD6

Summary
Name:(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
Formula:C26 H29 Cl N4 O3
Formal charge:0
Formula weight:480.986 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-tert-butoxy{4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
OpenEye OEToolkits2.0.7(2~{S})-2-[4-(4-chlorophenyl)-2,6-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1cc(Cn2c(C)cc3c(c4ccc(Cl)cc4)c(C(OC(C)(C)C)C(=O)O)c(C)nc23)cn1
InChIInChI1.03InChI=1S/C26H29ClN4O3/c1-15-11-20-22(18-7-9-19(27)10-8-18)21(23(25(32)33)34-26(3,4)5)16(2)29-24(20)31(15)14-17-12-28-30(6)13-17/h7-13,23H,14H2,1-6H3,(H,32,33)/t23-/m0/s1
InChIKeyInChI1.03LPFULWWLZWWADL-QHCPKHFHSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
SMILESCACTVS3.385Cn1cc(Cn2c(C)cc3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.7Cc1cc2c(c(c(nc2n1Cc3cnn(c3)C)C)C(C(=O)O)OC(C)(C)C)c4ccc(cc4)Cl

221371

PDB entries from 2024-06-19

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