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- ChemComp-R44: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: R44
NameName: 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione

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Chemical information

Composition
Formula: C25H23ClN4O4S / Number of atoms: 58 / Formula weight: 510.993 / Formal charge: 0
Others

6vn2

Type: non-polymer / PDB classification: HETAIN / Three letter code: R44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VN2
History
Create componentJan 29, 2020
Initial releaseApr 29, 2020
Modify aromatic flagJun 8, 2020
Modify descriptorJun 8, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(Cl)cc(c2c(c1)CC(O2)C(N3CCNCC3)=O)c5ccnc6cc(CN4C(=O)CCC4=O)sc56
CACTVS 3.385Clc1cc2C[CH](Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C(=O)N6CCNCC6
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3OC(C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O

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SMILES CANONICAL

CACTVS 3.385Clc1cc2C[C@@H](Oc2c(c1)c3ccnc4cc(CN5C(=O)CCC5=O)sc34)C(=O)N6CCNCC6
OpenEye OEToolkits 2.0.7c1cnc2cc(sc2c1c3cc(cc4c3O[C@H](C4)C(=O)N5CCNCC5)Cl)CN6C(=O)CCC6=O

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InChI

InChI 1.03InChI=1S/C25H23ClN4O4S/c26-15-9-14-10-20(25(33)29-7-5-27-6-8-29)34-23(14)18(11-15)17-3-4-28-19-12-16(35-24(17)19)13-30-21(31)1-2-22(30)32/h3-4,9,11-12,20,27H,1-2,5-8,10,13H2/t20-/m1/s1

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InChIKey

InChI 1.03HDYYKIHPDVFOOZ-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)pyrrolidine-2,5-dione
OpenEye OEToolkits 2.0.71-[[7-[(2~{R})-5-chloranyl-2-piperazin-1-ylcarbonyl-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

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PDB entries

Showing all 1 items

PDB-6vn2:
USP7 IN COMPLEX WITH LIGAND COMPOUND 18

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