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- ChemComp-ETL: 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: ETL
NameName: 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide

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Chemical information

Composition
Formula: C23H24ClN5O2 / Number of atoms: 55 / Formula weight: 437.922 / Formal charge: 0
Others

7szq

Type: non-polymer / PDB classification: HETAIN / Three letter code: ETL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SZQ
History
Create componentDec 13, 2021
Initial releaseNov 9, 2022
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 12.01Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc1ccc2[NH]ncc2n1
CACTVS 3.385Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[CH]3C(=O)Nc4ccc5[nH]ncc5n4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)C(=O)N3CCCC3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4ccc5[nH]ncc5n4
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CCCC2)C(=O)N3CCC[C@@H]3C(=O)Nc4ccc5c(n4)cn[nH]5)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN5O2/c24-16-7-5-15(6-8-16)23(11-1-2-12-23)22(31)29-13-3-4-19(29)21(30)27-20-10-9-17-18(26-20)14-25-28-17/h5-10,14,19H,1-4,11-13H2,(H,25,28)(H,26,27,30)/t19-/m1/s1

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InChIKey

InChI 1.03IDPXNSVWJPGGFG-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
OpenEye OEToolkits 2.0.7(2~{R})-1-[1-(4-chlorophenyl)cyclopentyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7szq:
Human P300 complexed with an azaindazole inhibitor

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