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- ChemComp-KKW: [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: KKW
NameName: [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C22H23ClN4OS / Number of atoms: 52 / Formula weight: 426.962 / Formal charge: 0
Others

7zzw

Type: non-polymer / PDB classification: HETAIN / Three letter code: KKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZW
History
Create componentMay 26, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 21, 2022
External linksUniChem / ChemSpider / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C2CC(NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(c1)[C@H]2CN[C@H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5

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InChI

InChI 1.06InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1

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InChIKey

InChI 1.06YMNUWCFQVRYQGA-IEBWSBKVSA-N

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PDB entries

Showing all 1 items

PDB-7zzw:
Ligand binding to HDAC2

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