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- ChemComp-OTJ: Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]pro... -

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Basic information

EntryDatabase: PDB chemical components / ID: OTJ
NameName: Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate

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Chemical information

Composition
Formula: C22H22Cl2N8O3 / Number of atoms: 57 / Formula weight: 517.368 / Formal charge: 0
Others

4crd

Type: non-polymer / PDB classification: HETAIN / Three letter code: OTJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CRD
History
Create componentFeb 26, 2014
Initial releaseFeb 11, 2015
External linksUniChem / ChemSpider / 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 12.01O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4
CACTVS 3.385COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl
OpenEye OEToolkits 1.7.6COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385COC(=O)Nc1ccc(cc1)c2nc(CNC(=O)CCc3cc(Cl)ccc3N4NNN=C4)[nH]c2Cl
OpenEye OEToolkits 1.7.6COC(=O)Nc1ccc(cc1)c2c([nH]c(n2)CNC(=O)CCc3cc(ccc3N4C=NNN4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29)

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InChIKey

InChI 1.03JTVUNKGTKMZKDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate
OpenEye OEToolkits 1.7.6methyl N-[4-[5-chloranyl-2-[[3-[5-chloranyl-2-(2,3-dihydro-1,2,3,4-tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate

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PDB entries

Showing all 1 items

PDB-4crd:
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

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