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- ChemComp-DF1: (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPA... -

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Basic information

EntryDatabase: PDB chemical components / ID: DF1
NameName: (2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-D]pyrimidin-4-yl)amino]propan-2-ol

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Chemical information

Composition
Formula: C21H20N4O / Number of atoms: 46 / Formula weight: 344.41 / Formal charge: 0
Others

2brn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DF1 / Model coordinates PDB-ID: 2BRN
History
Create componentMay 9, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4
CACTVS 3.341C[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
OpenEye OEToolkits 1.5.0CC(CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
OpenEye OEToolkits 1.5.0C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O

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InChI

InChI 1.03InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03VBASHTSSQNDDAS-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
OpenEye OEToolkits 1.5.0(2R)-1-[(5,6-diphenyl-7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino]propan-2-ol

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PDB entries

Showing all 1 items

PDB-2brn:
Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity

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