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- ChemComp-90S: [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 90S
NameName: [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone

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Chemical information

Composition
Formula: C14H18BrN5O / Number of atoms: 39 / Formula weight: 352.23 / Formal charge: 0
Others

5v9p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 90S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V9P
History
Create componentMar 24, 2017
Initial releaseMay 10, 2017
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 12.01c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C
CACTVS 3.385CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)n3cc(Br)cn3
OpenEye OEToolkits 2.0.6CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)n3cc(cn3)Br

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3
OpenEye OEToolkits 2.0.6CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(cn3)Br

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InChI

InChI 1.03InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1

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InChIKey

InChI 1.03JFPBFPWCRUXYRC-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
OpenEye OEToolkits 2.0.6[(3~{S})-3-(4-bromanylpyrazol-1-yl)pyrrolidin-1-yl]-(3-propan-2-yl-1~{H}-pyrazol-5-yl)methanone

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PDB entries

Showing all 1 items

PDB-5v9p:
Crystal structure of pyrrolidine amide inhibitor [(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone (compound 35) in complex with KDM5A

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