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- ChemComp-7Y7: 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Y7
NameName: 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C26H21N7O4 / Number of atoms: 58 / Formula weight: 495.489 / Formal charge: 0
Others

5pac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Y7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAC
History
Create componentDec 13, 2016
Initial releaseJun 21, 2017
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

CACTVS 3.385Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O

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SMILES CANONICAL

CACTVS 3.385Oc1n(ncc1C(=O)Nc2ccc3N=CNC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)NC=N5)O

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InChI

InChI 1.03InChI=1S/C26H21N7O4/c34-23-20-12-18(9-10-22(20)28-15-29-23)31-24(35)21-14-30-33(25(21)36)19-8-4-5-16(11-19)13-27-26(37)32-17-6-2-1-3-7-17/h1-12,14-15,36H,13H2,(H,31,35)(H2,27,32,37)(H,28,29,34)

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InChIKey

InChI 1.03TVWGVVMNUMHISA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-oxidanyl-~{N}-(4-oxidanylidene-3~{H}-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5pac:
human factor VIIa in complex with 5-hydroxy-N-(4-oxo-3H-quinazolin-6-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide at 1.50A

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