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- ChemComp-1GH: 7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GH
NameName: 7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1H,2H,3H-imidazo[4,5-C]quinolin-2-one

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Chemical information

Composition
Formula: C23H21N5O3 / Number of atoms: 52 / Formula weight: 415.445 / Formal charge: 0
Others

3zyu

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1GH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZYU
History
Create componentAug 25, 2011
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
CACTVS 3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5

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SMILES CANONICAL

CACTVS 3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5

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InChI

InChI 1.03InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1

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InChIKey

InChI 1.03VUVUVNZRUGEAHB-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-(pyridin-2-yl)ethyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one
OpenEye OEToolkits 1.9.27-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-one

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PDB entries

Showing all 4 items

PDB-3zyu:
Crystal Structure of the first bromodomain of human BRD4 in complex with I-BET151(GSK1210151A)

PDB-4alg:
N-Terminal Bromodomain of Human BRD2 With IBET-151

PDB-4pkl:
Bromodomain of Trypanosoma brucei BDF2 With IBET-151

PDB-8r6m:
Crystal structure of Candida glabrata Bdf1 bromodomain 2 bound to I-BET151

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