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- ChemComp-VVQ: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: VVQ
NameName: 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide

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Chemical information

Composition
Formula: C16H14ClN5O / Number of atoms: 37 / Formula weight: 327.768 / Formal charge: 0
Others

4d0w

Type: non-polymer / PDB classification: HETAIN / Three letter code: VVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4D0W
History
Create componentApr 30, 2014
Initial releaseJul 23, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3)C
CACTVS 3.385Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C16H14ClN5O/c1-8-2-3-9(17)6-10(8)14-11(15(18)23)7-13(21-14)12-4-5-20-16(19)22-12/h2-7,21H,1H3,(H2,18,23)(H2,19,20,22)

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InChIKey

InChI 1.03DQDASFFHMDSYAZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
OpenEye OEToolkits 1.7.65-(2-azanylpyrimidin-4-yl)-2-(5-chloranyl-2-methyl-phenyl)-1H-pyrrole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4d0w:
Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

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