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SummaryGeometryRelated PDB entries

985

Summary
Name:(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
Formula:C19 H22 N4 O2
Formal charge:0
Formula weight:338.404 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits1.5.0(E)-3-[3-[6-[(4S)-4-methyl-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)\C=C\c1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
SMILES_CANONICALCACTVS3.341CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)c3
SMILESCACTVS3.341CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O)=O)c3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@]1CCCN(CC1)c2cncc(n2)c3cccc(c3)\C=C\C(=O)O
SMILESOpenEye OEToolkits1.5.0CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)C=CC(=O)O
InChIInChI1.03InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
InChIKeyInChI1.03DTBFDAJNODVUMF-VOTSOKGWSA-N

218853

PDB entries from 2024-04-24

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