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SummaryGeometryRelated PDB entries

6PQ

Summary
Name:5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
Formula:C16 H17 N3 O S
Formal charge:0
Formula weight:299.391 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole
OpenEye OEToolkits2.0.45-[3-[(4-methoxyphenyl)methyl]-1~{H}-pyrazol-5-yl]-2,4-dimethyl-1,3-thiazole

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(c2cc(Cc1ccc(OC)cc1)nn2)sc(nc3C)C
InChIInChI1.03InChI=1S/C16H17N3OS/c1-10-16(21-11(2)17-10)15-9-13(18-19-15)8-12-4-6-14(20-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyInChI1.03SAOOKSMYZRFYPC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1
SMILESCACTVS3.385COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC
SMILESOpenEye OEToolkits2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC

221371

PDB entries from 2024-06-19

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