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- ChemComp-8NQ: 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NQ
NameName: 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide

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Chemical information

Composition
Formula: C21H19BrN6O3 / Number of atoms: 50 / Formula weight: 483.318 / Formal charge: 0
Others

5nb7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NB7
History
Create componentFeb 13, 2017
Other modificationMar 1, 2017
Initial releaseJun 28, 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 3.385NC(=O)c1nn(CC(=O)N2[CH]3C[CH]3C[CH]2C(=O)Nc4cccc(Br)n4)c5ccccc15
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nn2CC(=O)N3C4CC4CC3C(=O)Nc5cccc(n5)Br)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(Br)n4)c5ccccc15
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(nn2CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cccc(n5)Br)C(=O)N

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InChI

InChI 1.03InChI=1S/C21H19BrN6O3/c22-16-6-3-7-17(24-16)25-21(31)15-9-11-8-14(11)28(15)18(29)10-27-13-5-2-1-4-12(13)19(26-27)20(23)30/h1-7,11,14-15H,8-10H2,(H2,23,30)(H,24,25,31)/t11-,14-,15+/m1/s1

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InChIKey

InChI 1.03CWZUTHDJLNZLCM-DFBGVHRSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.61-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5nb7:
Complement factor D

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