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- ChemComp-Q67: N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q67
NameName: N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide

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Chemical information

Composition
Formula: C21H16Cl2N4O2 / Number of atoms: 45 / Formula weight: 427.283 / Formal charge: 0
Others

4zqo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q67 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZQO
History
Create componentMay 12, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / Nikkaji / PubChem / SureChEMBL / 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(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
CACTVS 3.385C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
OpenEye OEToolkits 1.9.2CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1

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InChIKey

InChI 1.03IMBVKBZWLRXRAW-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
OpenEye OEToolkits 1.9.2(2S)-2-[[2,3-bis(chloranyl)phenyl]amino]-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide

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PDB entries

Showing all 1 items

PDB-4zqo:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor Q67

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