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X5E

Summary
Name:4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
Formula:C22 H19 N3 O3
Formal charge:0
Formula weight:373.405 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H19N3O3/c1-14(2)28-18-8-7-16-9-10-25(20(16)11-18)21-13-23-12-19(24-21)15-3-5-17(6-4-15)22(26)27/h3-14H,1-2H3,(H,26,27)
InChIKeyInChI1.06FMENLVZROFNANR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
SMILESCACTVS3.385CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O
SMILESOpenEye OEToolkits2.0.7CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)c4ccc(cc4)C(=O)O

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PDB entries from 2024-07-10

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