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- ChemComp-D84: 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: D84
NameName: 5-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one

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Chemical information

Composition
Formula: C31H26F2N4O4 / Number of atoms: 67 / Formula weight: 556.559 / Formal charge: 0
Others

6bcw
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D84 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BCW
History
Create componentOct 23, 2017
Initial releaseJan 13, 2021
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

ACDLabs 12.01c1(cc(ccc1)N2CCCC2=O)OCc5n(c4cc(C3=CNC(=O)C=C3)ccc4n5)Cc6c(cccc6)OC(F)F
CACTVS 3.385FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5CCCC5=O)C6=CNC(=O)C=C6)OC(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)Oc1ccccc1Cn2c(COc3cccc(c3)N4CCCC4=O)nc5ccc(cc25)C6=CNC(=O)C=C6
OpenEye OEToolkits 2.0.6c1ccc(c(c1)Cn2c3cc(ccc3nc2COc4cccc(c4)N5CCCC5=O)C6=CNC(=O)C=C6)OC(F)F

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InChI

InChI 1.03InChI=1S/C31H26F2N4O4/c32-31(33)41-27-8-2-1-5-22(27)18-37-26-15-20(21-11-13-29(38)34-17-21)10-12-25(26)35-28(37)19-40-24-7-3-6-23(16-24)36-14-4-9-30(36)39/h1-3,5-8,10-13,15-17,31H,4,9,14,18-19H2,(H,34,38)

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InChIKey

InChI 1.03DNTKSNFCNRDJAC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(1-{[2-(difluoromethoxy)phenyl]methyl}-2-{[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl}-1H-benzimidazol-6-yl)pyridin-2(1H)-one
OpenEye OEToolkits 2.0.65-[3-[[2-[bis(fluoranyl)methoxy]phenyl]methyl]-2-[[3-(2-oxidanylidenepyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]-1~{H}-pyridin-2-one

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PDB entries

Showing all 2 items

PDB-7kpa:
asymmetric hTNF-alpha

PDB-7kpb:
Human TNF-alpha TNFR1 complex bound to conformationally selective antibody

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