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SummaryGeometryRelated PDB entries

SWR

Summary
Name:N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazin-1-yl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
Synonyms:Eeyarestatin I
Formula:C27 H25 Cl2 N7 O7
Formal charge:0
Formula weight:630.436 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazin-1-yl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
OpenEye OEToolkits3.1.0.02-[(4~{R})-3-(4-chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-oxidanyl-amino]-5,5-dimethyl-2-oxidanylidene-imidazolidin-1-yl]-~{N}-[(~{E})-[(~{E})-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=[N+]([O-])c1ccc(/C=C/C=N/NC(=O)CN2C(=O)N(c3ccc(Cl)cc3)C(N(O)C(=O)Nc3ccc(Cl)cc3)C2(C)C)o1
InChIInChI1.06InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)/b4-3+,30-15+/t24-/m1/s1
InChIKeyInChI1.06JTUXTPWYZXWOIB-OPHXOCFESA-N
SMILES_CANONICALCACTVS3.385CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([O-])=O)c4ccc(Cl)cc4
SMILESCACTVS3.385CC1(C)[CH](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+]([O-])=O)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1([C@H](N(C(=O)N1CC(=O)N/N=C/C=C/c2ccc(o2)[N+](=O)[O-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C
SMILESOpenEye OEToolkits3.1.0.0CC1(C(N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O)[O-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C

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PDB entries from 2026-05-20

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