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- ChemComp-B4W: 2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL -

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Basic information

EntryDatabase: PDB chemical components / ID: B4W
NameName: 2-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol

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Chemical information

Composition
Formula: C18H18N4O / Number of atoms: 41 / Formula weight: 306.362 / Formal charge: 0
Others

2xm8

Type: non-polymer / PDB classification: HETAIN / Three letter code: B4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XM8
History
Create componentJul 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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)c4ccccc4O
CACTVS 3.352Oc1ccccc1c2nc(N[CH]3CCNC3)c4ccccc4n2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)NC4CCNC4

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SMILES CANONICAL

CACTVS 3.352Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)N[C@H]4CCNC4

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InChI

InChI 1.03InChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1

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InChIKey

InChI 1.03XVURFLCQTYKQLW-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[(3S)-pyrrolidin-3-ylamino]quinazolin-2-yl}phenol
OpenEye OEToolkits 1.6.12-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol

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PDB entries

Showing all 1 items

PDB-2xm8:
Co-crystal structure of a small molecule inhibitor bound to the kinase domain of Chk2

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