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- ChemComp-QHR: 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QHR
NameName: 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C37H32N4O4 / Number of atoms: 77 / Formula weight: 596.674 / Formal charge: 0
Others

8h7b

Type: non-polymer / PDB classification: HETAIN / Three letter code: QHR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8H7B
History
Create componentNov 1, 2022
Initial releaseFeb 22, 2023
Other modificationJan 16, 2024
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

CACTVS 3.385Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)COc2ccc3ccncc3c2)c4cccc5c4[nH]c(c5CCCOc6cccc7c6cccc7)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(nn1C)COc2ccc3ccncc3c2)c4cccc5c4[nH]c(c5CCCOc6cccc7c6cccc7)C(=O)O

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InChI

InChI 1.06InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)

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InChIKey

InChI 1.06AESVOHYVDHPIND-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8h7b:
The crystal structure of human mcl1 kinase domain in complex with MCL1-M-EBA

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