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- ChemComp-31X: 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 31X
NameName: 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

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Chemical information

Composition
Formula: C27H18N4O3 / Number of atoms: 52 / Formula weight: 446.457 / Formal charge: 0
Others

4pms

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 31X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PMS
History
Create componentMay 22, 2014
Initial releaseJun 18, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(O)c1cc6c(n1Cc2nc(on2)c3ccccc3)ccnc6c5c4ccccc4ccc5
CACTVS 3.385OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc2c(ccnc2c3cccc4ccccc34)n1Cc5noc(n5)c6ccccc6
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2nc(no2)Cn3c4ccnc(c4cc3C(=O)O)c5cccc6c5cccc6

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InChI

InChI 1.03InChI=1S/C27H18N4O3/c32-27(33)23-15-21-22(31(23)16-24-29-26(34-30-24)18-8-2-1-3-9-18)13-14-28-25(21)20-12-6-10-17-7-4-5-11-19(17)20/h1-15H,16H2,(H,32,33)

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InChIKey

InChI 1.03BUVASZPZZZNEAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
OpenEye OEToolkits 1.9.24-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4pms:
The structure of TrkA kinase bound to the inhibitor 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid

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