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- ChemComp-5WC: 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5WC
NameName: 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide

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Chemical information

Composition
Formula: C23H22ClFN6O3 / Number of atoms: 56 / Formula weight: 484.911 / Formal charge: 0
Others

5fck

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5WC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FCK
History
Create componentDec 15, 2015
Initial releaseOct 26, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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[CH](NC(=O)[CH]1C[CH]2C[CH]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F
OpenEye OEToolkits 2.0.4CC(c1cccc(c1F)Cl)NC(=O)C2CC3CC3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn3nc(C(N)=O)c4ccncc34)c5cccc(Cl)c5F
OpenEye OEToolkits 2.0.4C[C@H](c1cccc(c1F)Cl)NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Cn4c5cnccc5c(n4)C(=O)N

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InChI

InChI 1.03InChI=1S/C23H22ClFN6O3/c1-11(13-3-2-4-15(24)20(13)25)28-23(34)17-8-12-7-16(12)31(17)19(32)10-30-18-9-27-6-5-14(18)21(29-30)22(26)33/h2-6,9,11-12,16-17H,7-8,10H2,1H3,(H2,26,33)(H,28,34)/t11-,12-,16-,17+/m1/s1

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InChIKey

InChI 1.03YAALCKJNOOFODD-SKNMWMDOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5fck:
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5

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