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- ChemComp-BW2: N-(4-{[(2-AMINO-4-OXO-3,4-DIHYDROQUINAZOLIN-6-YL)AMINO]SULFONYL}B... -

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Basic information

EntryDatabase: PDB chemical components / ID: BW2
NameName: N-(4-{[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)amino]sulfonyl}benzoyl)glutamic acid
Synonyms: BW2315U89UC

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Chemical information

Composition
Formula: C20H19N5O8S / Number of atoms: 53 / Formula weight: 489.459 / Formal charge: 0
Others

1pl0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BW2 / Model coordinates PDB-ID: 1PL0
History
Create componentJun 12, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / PubChem / PubChem_TPharma / 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 10.04O=C(O)C(NC(=O)c1ccc(cc1)S(=O)(=O)Nc3ccc2N=C(NC(=O)c2c3)N)CCC(=O)O
CACTVS 3.341NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(=O)NC(=N3)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2ccc(N[S](=O)(=O)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)Nc2ccc3c(c2)C(=O)NC(=N3)N

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InChI

InChI 1.03InChI=1S/C20H19N5O8S/c21-20-23-14-6-3-11(9-13(14)18(29)24-20)25-34(32,33)12-4-1-10(2-5-12)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,25H,7-8H2,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)

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InChIKey

InChI 1.03ILTMHHAQXFNQFZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({4-[(2-amino-4-oxo-3,4-dihydroquinazolin-6-yl)sulfamoyl]phenyl}carbonyl)glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfamoyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1pl0:
Crystal structure of human ATIC in complex with folate-based inhibitor, BW2315U89UC

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