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- ChemComp-JWR: 2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: JWR
NameName: 2,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C18H11Cl2N5O / Number of atoms: 37 / Formula weight: 384.219 / Formal charge: 0
Others

5sj2

Type: non-polymer / PDB classification: HETAIN / Three letter code: JWR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SJ2
History
Create componentFeb 2, 2022
Initial releaseOct 12, 2022
External linksUniChem / ChemSpider / 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 12.01Clc1nccc(c1Cl)C(=O)Nc1ccn2nc(nc2c1)c1ccccc1
CACTVS 3.385Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1nccc(C(=O)Nc2ccn3nc(nc3c2)c4ccccc4)c1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc3cc(ccn3n2)NC(=O)c4ccnc(c4Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H11Cl2N5O/c19-15-13(6-8-21-16(15)20)18(26)22-12-7-9-25-14(10-12)23-17(24-25)11-4-2-1-3-5-11/h1-10H,(H,22,26)

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InChIKey

InChI 1.03ZOMFEZZBRUREBY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,3-dichloro-N-[(4S)-2-phenyl[1,2,4]triazolo[1,5-a]pyridin-7-yl]pyridine-4-carboxamide
OpenEye OEToolkits 2.0.72,3-bis(chloranyl)-~{N}-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyridine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5sj2:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(c(Cl)c(ncc1)Cl)C(Nc3cc2nc(nn2cc3)c4ccccc4)=O, micromolar IC50=0.02036

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