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JJC

Summary
Name:N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
Formula:C27 H23 Cl N4 O4
Formal charge:0
Formula weight:502.949 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide
OpenEye OEToolkits2.0.7~{N}-[4-(2-chloranylethanoylamino)phenyl]-~{N}-[(1~{R})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-pyridin-3-yl-ethyl]furan-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(C(c1cccnc1)C(=O)NCc1ccccc1)c1ccc(NC(=O)CCl)cc1)c1ccco1
InChIInChI1.06InChI=1S/C27H23ClN4O4/c28-16-24(33)31-21-10-12-22(13-11-21)32(27(35)23-9-5-15-36-23)25(20-8-4-14-29-18-20)26(34)30-17-19-6-2-1-3-7-19/h1-15,18,25H,16-17H2,(H,30,34)(H,31,33)/t25-/m1/s1
InChIKeyInChI1.06YSIFEMHHDRFFOK-RUZDIDTESA-N
SMILES_CANONICALCACTVS3.385ClCC(=O)Nc1ccc(cc1)N([C@@H](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
SMILESCACTVS3.385ClCC(=O)Nc1ccc(cc1)N([CH](C(=O)NCc2ccccc2)c3cccnc3)C(=O)c4occc4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)[C@@H](c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CNC(=O)C(c2cccnc2)N(c3ccc(cc3)NC(=O)CCl)C(=O)c4ccco4

227344

PDB entries from 2024-11-13

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