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- ChemComp-6XG: 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6XG
NameName: 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

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Chemical information

Composition
Formula: C22H29N5O2 / Number of atoms: 58 / Formula weight: 395.498 / Formal charge: 0
Others

5ktw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6XG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KTW
History
Create componentJul 14, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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 3.385CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
OpenEye OEToolkits 2.0.5CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
OpenEye OEToolkits 2.0.5CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C

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InChI

InChI 1.03InChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)

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InChIKey

InChI 1.03KDQSAWDSOXZXES-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.53-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide

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PDB entries

Showing all 1 items

PDB-5ktw:
CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide)

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