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- ChemComp-LWH: 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LWH
NameName: 4-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

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Chemical information

Composition
Formula: C21H20N6O / Number of atoms: 48 / Formula weight: 372.423 / Formal charge: 0
Others

2xm9

Type: non-polymer / PDB classification: HETAIN / Three letter code: LWH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XM9
History
Create componentJul 26, 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 10.04n1c(nc3c(c1NC2CCNC2)cccc3)c5cc(c4ccnn4)ccc5O
CACTVS 3.352Oc1ccc(cc1c2nc(N[CH]3CCNC3)c4ccccc4n2)c5[nH]ncc5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)NC5CCNC5

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SMILES CANONICAL

CACTVS 3.352Oc1ccc(cc1c2nc(N[C@H]3CCNC3)c4ccccc4n2)c5[nH]ncc5
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3cc(ccc3O)c4ccn[nH]4)N[C@H]5CCNC5

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InChI

InChI 1.03InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1

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InChIKey

InChI 1.03DZNFGQDAMCNMLC-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(1H-pyrazol-5-yl)-2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
OpenEye OEToolkits 1.6.14-(2H-pyrazol-3-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-2xm9:
Structure of a small molecule inhibitor with the kinase domain of Chk2

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