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- ChemComp-7ZJ: N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZJ
NameName: N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide

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Chemical information

Composition
Formula: C18H20N6O4S / Number of atoms: 49 / Formula weight: 416.454 / Formal charge: 0
Others

5pau

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAU
History
Create componentDec 13, 2016
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / PubChem / 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 3.385C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)N(CC(=O)N)c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)N(CC(=O)N)c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N

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InChI

InChI 1.03InChI=1S/C18H20N6O4S/c1-29(27,28)24(10-16(19)25)13-4-2-3-11(7-13)8-17(26)21-12-5-6-14-15(9-12)23-18(20)22-14/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,21,26)(H3,20,22,23)

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InChIKey

InChI 1.03HJSXBGSJJLBQNX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-(2-azanyl-3~{H}-benzimidazol-5-yl)-2-[3-[(2-azanyl-2-oxidanylidene-ethyl)-methylsulfonyl-amino]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5pau:
Crystal Structure of Factor VIIa in complex with N-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide;2,2,2-trifluoroacetic acid

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