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6MK

Summary
Name:(2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid
Synonyms:SHF-3
Formula:C17 H15 N3 O4
Formal charge:0
Formula weight:325.319 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-4-{2-[(4-benzylpyridin-3-yl)carbonyl]hydrazinyl}-4-oxobut-2-enoic acid
OpenEye OEToolkits1.7.6(E)-4-oxidanylidene-4-[2-[4-(phenylmethyl)pyridin-3-yl]carbonylhydrazinyl]but-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)\C=C\C(=O)O
InChIInChI1.03InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+
InChIKeyInChI1.03OYQFTVWCICJGMS-VOTSOKGWSA-N
SMILES_CANONICALCACTVS3.385OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2
SMILESCACTVS3.385OC(=O)C=CC(=O)NNC(=O)c1cnccc1Cc2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O

218853

PDB entries from 2024-04-24

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