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- ChemComp-V17: (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrr... -

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Basic information

EntryDatabase: PDB chemical components / ID: V17
NameName: (4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone

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Chemical information

Composition
Formula: C28H29N5OS / Number of atoms: 64 / Formula weight: 483.628 / Formal charge: 0
Others

6xe5
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XE5
History
Create componentJun 12, 2020
Initial releaseAug 4, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01C1(CCN(CC1)C(c2ccc(cc2)Nc3nccc(n3)c4cc5c(s4)cccc5)=O)N6CCCC6
CACTVS 3.385O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6

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SMILES CANONICAL

CACTVS 3.385O=C(N1CCC(CC1)N2CCCC2)c3ccc(Nc4nccc(n4)c5sc6ccccc6c5)cc3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)C(=O)N5CCC(CC5)N6CCCC6

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InChI

InChI 1.03InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

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InChIKey

InChI 1.03BWZJBXAPRCVCKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
OpenEye OEToolkits 2.0.7[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

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PDB entries

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PDB-7naa:
Crystal structure of Mycobacterium tuberculosis H37Rv PknF kinase domain

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