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- ChemComp-V3V: 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: V3V
NameName: 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C25H18ClFN6O4 / Number of atoms: 55 / Formula weight: 520.9 / Formal charge: 0
Others

6xil
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V3V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XIL
History
Create componentJun 22, 2020
Initial releaseSep 29, 2021
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 12.01O=C(O)c5ccnc(NC(C3=C(NC(Nc2nc1c(cc(F)cc1)o2)=NC3c4ccccc4Cl)C)=O)c5
CACTVS 3.385CC1=C([CH](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O
OpenEye OEToolkits 2.0.7CC1=C(C(N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H](N=C(N1)Nc2oc3cc(F)ccc3n2)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(O)=O
OpenEye OEToolkits 2.0.7CC1=C([C@@H](N=C(N1)Nc2nc3ccc(cc3o2)F)c4ccccc4Cl)C(=O)Nc5cc(ccn5)C(=O)O

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InChI

InChI 1.03InChI=1S/C25H18ClFN6O4/c1-12-20(22(34)31-19-10-13(23(35)36)8-9-28-19)21(15-4-2-3-5-16(15)26)32-24(29-12)33-25-30-17-7-6-14(27)11-18(17)37-25/h2-11,21H,1H3,(H,35,36)(H,28,31,34)(H2,29,30,32,33)/t21-/m0/s1

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InChIKey

InChI 1.03MNTJOCWGZZCRNY-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid
OpenEye OEToolkits 2.0.72-[[(4~{R})-4-(2-chlorophenyl)-2-[(6-fluoranyl-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidin-5-yl]carbonylamino]pyridine-4-carboxylic acid

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PDB entries

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PDB-7s4c:
Crystal Structure of Inhibitor-bound Galactokinase

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