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SummaryGeometryRelated PDB entries

Y13

Summary
Name:(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE
Formula:C17 H17 N O4
Formal charge:0
Formula weight:299.321 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
OpenEye OEToolkits1.5.0(E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NCCc1ccc(O)cc1)\C=C\c2cc(O)c(O)cc2
SMILES_CANONICALCACTVS3.341Oc1ccc(CCNC(=O)\C=C\c2ccc(O)c(O)c2)cc1
SMILESCACTVS3.341Oc1ccc(CCNC(=O)C=Cc2ccc(O)c(O)c2)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1CCNC(=O)\C=C\c2ccc(c(c2)O)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1CCNC(=O)C=Cc2ccc(c(c2)O)O)O
InChIInChI1.03InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
InChIKeyInChI1.03VSHUQLRHTJOKTA-XBXARRHUSA-N

222415

PDB entries from 2024-07-10

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