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- ChemComp-HK0: 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dih... -

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Basic information

EntryDatabase: PDB chemical components / ID: HK0
NameName: 3-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

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Chemical information

Composition
Formula: C26H26N4O6 / Number of atoms: 62 / Formula weight: 490.508 / Formal charge: 0
Others

4gh2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HK0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GH2
History
Create componentJul 2, 2012
Modify formulaSep 7, 2012
Modify nameSep 7, 2012
Initial releaseSep 28, 2012
External linksUniChem / ChemSpider / PubChem / 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

ACDLabs 12.01[O-][N+](=O)c1ccc(cc1OC)c4ccc5C(=O)Nc3cccc(OCCN2CCOCC2)c3Nc5c4
CACTVS 3.370COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2
OpenEye OEToolkits 1.7.6COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(cccc4OCCN5CCOCC5)NC3=O

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1[N+]([O-])=O)c2ccc3C(=O)Nc4cccc(OCCN5CCOCC5)c4Nc3c2
OpenEye OEToolkits 1.7.6COc1cc(ccc1[N+](=O)[O-])c2ccc3c(c2)Nc4c(cccc4OCCN5CCOCC5)NC3=O

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InChI

InChI 1.03InChI=1S/C26H26N4O6/c1-34-24-16-18(6-8-22(24)30(32)33)17-5-7-19-21(15-17)27-25-20(28-26(19)31)3-2-4-23(25)36-14-11-29-9-12-35-13-10-29/h2-8,15-16,27H,9-14H2,1H3,(H,28,31)

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InChIKey

InChI 1.03FNAOLRABVJJTRC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-methoxy-4-nitrophenyl)-6-[2-(morpholin-4-yl)ethoxy]-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
OpenEye OEToolkits 1.7.69-(3-methoxy-4-nitro-phenyl)-1-(2-morpholin-4-ylethoxy)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

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PDB entries

Showing all 1 items

PDB-4gh2:
Crystal Structure of the CHK1

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