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- ChemComp-7ZP: 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZP
NameName: 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

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Chemical information

Composition
Formula: C24H18F2N6O2 / Number of atoms: 52 / Formula weight: 460.436 / Formal charge: 0
Others

5pax

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ZP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAX
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(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F

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SMILES CANONICAL

CACTVS 3.385Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5c(F)cccc5F)c4
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)Nc5c(cccc5F)F

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InChI

InChI 1.03InChI=1S/C24H18F2N6O2/c25-18-5-2-6-19(26)22(18)31-24(34)28-11-14-3-1-4-16(9-14)32-23(33)17(13-29-32)21-10-15-12-27-8-7-20(15)30-21/h1-10,12-13,30,33H,11H2,(H2,28,31,34)

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InChIKey

InChI 1.03BWWQOZHMBUJBOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[2,6-bis(fluoranyl)phenyl]-3-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

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PDB entries

Showing all 1 items

PDB-5pax:
Crystal Structure of Factor VIIa in complex with 1-(2,6-difluorophenyl)-3-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]urea

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