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- ChemComp-4LI: (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: 4LI
NameName: (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide

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Chemical information

Composition
Formula: C27H32ClN9O2S / Number of atoms: 72 / Formula weight: 582.12 / Formal charge: 0
Others

3svj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4LI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SVJ
History
Create componentJul 13, 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)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5
CACTVS 3.370CNC(=O)[CH]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CSCC3C(=O)NC)N4CCN(CC4)c5ccccc5Cl)C(=O)NC

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SMILES CANONICAL

CACTVS 3.370CNC(=O)[C@@H]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)N4CCN(CC4)c5ccccc5Cl
OpenEye OEToolkits 1.7.2Cc1cccc(c1Nc2nc(nc(n2)N3CCN(CC3)c4ccccc4Cl)[N@@]5CSC[C@H]5C(=O)NC)C(=O)NC

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InChI

InChI 1.03InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1

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InChIKey

InChI 1.03QRGGVLXBPSQEDF-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-methyl-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-methyl-1,3-thiazolidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3svj:
Strep Peptide Deformylase with a time dependent thiazolidine amide

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