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- ChemComp-EAM: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: EAM
NameName: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

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Chemical information

Composition
Formula: C22H22ClN5O2 / Number of atoms: 52 / Formula weight: 423.895 / Formal charge: 0
Others

3p5o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EAM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3P5O
History
Create componentNov 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 12.01Clc4ccc(C1=NC(c3nnc(n3c2c1cc(OC)cc2)C)CC(=O)NCC)cc4
CACTVS 3.370CCNC(=O)C[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.0CCNC(=O)CC1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C

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SMILES CANONICAL

CACTVS 3.370CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14
OpenEye OEToolkits 1.7.0CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C

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InChI

InChI 1.03InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1

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InChIKey

InChI 1.03AAAQFGUYHFJNHI-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
OpenEye OEToolkits 1.7.02-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethyl-ethanamide

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PDB entries

Showing all 4 items

PDB-2yek:
Crystal Structure of the First Bromodomain of Human Brd2 with the inhibitor GSK525762 (IBET)

PDB-3p5o:
Crystal Structure of the First Bromodomain of Human Brd4 in complex with IBET inhibitor

PDB-5dfc:
Crystal structure of BRD2(BD2) W370F mutant with ligand I-BET 762 bound

PDB-7aqt:
NMR2 structure of BRD4-BD2 in complex with iBET-762

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