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- ChemComp-7YM: N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YM
NameName: N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide

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Chemical information

Composition
Formula: C24H23N9O4 / Number of atoms: 60 / Formula weight: 501.497 / Formal charge: 0
Others

5pai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7YM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAI
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 3.385Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(C)c1NC(=O)NCc2cccc(c2)n3ncc(C(=O)Nc4ccc5nc(N)[nH]c5c4)c3O
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)[nH]c(n5)N)O

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InChI

InChI 1.03InChI=1S/C24H23N9O4/c1-12-20(13(2)37-32-12)31-24(36)26-10-14-4-3-5-16(8-14)33-22(35)17(11-27-33)21(34)28-15-6-7-18-19(9-15)30-23(25)29-18/h3-9,11,35H,10H2,1-2H3,(H,28,34)(H3,25,29,30)(H2,26,31,36)

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InChIKey

InChI 1.03XUIGQXOFQZKKAN-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-oxidanyl-pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5pai:
human factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-1-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]methyl]phenyl]-5-hydroxypyrazole-4-carboxamide at 1.73A

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