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- ChemComp-7Z4: 5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Z4
NameName: 5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C26H20N6O4 / Number of atoms: 56 / Formula weight: 480.475 / Formal charge: 0
Others

5pan

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Z4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAN
History
Create componentDec 13, 2016
Other modificationJan 19, 2017
Other modificationJun 8, 2017
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

ACDLabs 12.01n3(c(c(C(=O)Nc2cc1C(=O)N=Cc1cc2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
CACTVS 3.385Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O

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SMILES CANONICAL

CACTVS 3.385Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O

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InChI

InChI 1.03InChI=1S/C26H20N6O4/c33-23-21-12-19(10-9-17(21)14-27-23)30-24(34)22-15-29-32(25(22)35)20-8-4-5-16(11-20)13-28-26(36)31-18-6-2-1-3-7-18/h1-12,14-15,35H,13H2,(H,30,34)(H2,28,31,36)

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InChIKey

InChI 1.03UBLPJURRUDREKS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.65-oxidanyl-N-(3-oxidanylideneisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5pan:
Crystal Structure of Factor VIIa in complex with 5-hydroxy-N-(3-oxo-1,2-dihydroisoindol-5-yl)-1-[3-[(phenylcarbamoylamino)methyl]phenyl]pyrazole-4-carboxamide

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