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- ChemComp-3LI: (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(meth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3LI
NameName: (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide

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Chemical information

Composition
Formula: C28H33ClN10O4S / Number of atoms: 77 / Formula weight: 641.144 / Formal charge: 0
Others

3str

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3LI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3STR
History
Create componentJul 12, 2011
External linksUniChem / ChemSpider / BindingDB / PubChem / ZINC / 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 12.01Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5
CACTVS 3.370CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[CH]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl)C(=O)NC

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SMILES CANONICAL

CACTVS 3.370CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NCC(=O)NO)C(=O)NC

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InChI

InChI 1.03InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1

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InChIKey

InChI 1.03VJGKWQWGYXBKEJ-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
OpenEye OEToolkits 1.7.2(3R,4R)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-[[2-methyl-6-(methylcarbamoyl)phenyl]amino]-1,3,5-triazin-2-yl]-N-[2-(oxidanylamino)-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3str:
Strep Peptide Deformylase with a time dependent thiazolidine hydroxamic acid

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