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- ChemComp-SWR: N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: SWR
NameName: 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]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
Synonyms: Eeyarestatin I

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Chemical information

Composition
Formula: C27H26Cl2N7O7 / Number of atoms: 69 / Formula weight: 631.444 / Formal charge: 0
Others

8do3

Type: non-polymer / PDB classification: HETAIN / Three letter code: SWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DO3
History
Create componentJul 13, 2022
Initial releaseMay 24, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=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
CACTVS 3.385CC1(C)[CH](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)NN=CC=Cc3oc(cc3)[N+]([OH-])=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CC1(C(N(C(=O)N1CC(=O)NN=CC=Cc2ccc(o2)[N+](=O)[OH-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(C(=O)N1CC(=O)N\N=C\C=C\c3oc(cc3)[N+]([OH-])=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7CC1([C@H](N(C(=O)N1CC(=O)N/N=C/C=C/c2ccc(o2)[N+](=O)[OH-])c3ccc(cc3)Cl)N(C(=O)Nc4ccc(cc4)Cl)O)C

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InChI

InChI 1.06InChI=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/h3-15,24,40-41H,16H2,1-2H3,(H-,31,32,37,38)/q-1/p+1/b4-3+,30-15+/t24-/m1/s1

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InChIKey

InChI 1.06MCXSFHLHYGDFQA-OPHXOCFESA-O

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SYSTEMATIC NAME

ACDLabs 12.01N'-(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]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea
OpenEye OEToolkits 2.0.72-[(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

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PDB entries

Showing all 1 items

PDB-8do3:
Cryo-EM structure of the human Sec61 complex inhibited by eeyarestatin I

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