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- ChemComp-1PU: 1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PU
NameName: 1-(5-oxo-2,3,5,9B-tetrahydro-1H-pyrrolo[2,1-A]isoindol-9-yl)-3-pyridin-2-yl-urea
Synonyms: N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA

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Chemical information

Composition
Formula: C17H16N4O2 / Number of atoms: 39 / Formula weight: 308.335 / Formal charge: 0
Others

1gih

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1PU / Model coordinates PDB-ID: 1GIH
History
Create componentFeb 9, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 10.04O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C4N3CCC4
CACTVS 3.341O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[CH]4c23
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O

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SMILES CANONICAL

CACTVS 3.341O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[C@@H]4c23
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)Nc2cccc3c2[C@H]4CCCN4C3=O

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InChI

InChI 1.03InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1

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InChIKey

InChI 1.03KLVYMYQTRZCMLE-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(9bR)-5-oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-pyridin-2-ylurea
OpenEye OEToolkits 1.5.01-[(9bR)-5-oxo-1,2,3,9b-tetrahydrobenzo[f]pyrrolizin-9-yl]-3-pyridin-2-yl-urea

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PDB entries

Showing all 2 items

PDB-1gih:
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR

PDB-1gii:
HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR

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