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- ChemComp-529: (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDA... -

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Basic information

EntryDatabase: PDB chemical components / ID: 529
NameName: (2S)-N-[(3Z)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

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Chemical information

Composition
Formula: C18H19N5O2 / Number of atoms: 44 / Formula weight: 337.376 / Formal charge: 0
Others

2bpm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 529 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2BPM
History
Create componentApr 21, 2005
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / DrugBank / 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=C1NCCN1c2ccc(cc2)C(C(=O)/N=C3/N=NC(=C3)C4CC4)C
CACTVS 3.385C[CH](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
OpenEye OEToolkits 1.7.5CC(c1ccc(cc1)N2CCNC2=O)C(=O)N=C3C=C(N=N3)C4CC4

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SMILES CANONICAL

CACTVS 3.385C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
OpenEye OEToolkits 1.7.5C[C@@H](c1ccc(cc1)N2CCNC2=O)C(=O)/N=C/3\C=C(N=N3)C4CC4

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InChI

InChI 1.03InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1

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InChIKey

InChI 1.03JPAWNIKVRIVDBT-NABPABCNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-N-[(3E)-5-cyclopropyl-3H-pyrazol-3-ylidene]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide
OpenEye OEToolkits 1.5.0(NE,2S)-N-(5-cyclopropylpyrazol-3-ylidene)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]propanamide

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PDB entries

Showing all 1 items

PDB-2bpm:
STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529

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