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- ChemComp-Q6Q: 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6Q
NameName: 2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid

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Chemical information

Composition
Formula: C32H31ClN4O5 / Number of atoms: 73 / Formula weight: 587.065 / Formal charge: 0
Others

6z4s

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z4S
History
Create componentMay 26, 2020
Initial releaseFeb 10, 2021
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 3.385COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
OpenEye OEToolkits 2.0.7COc1cccc(c1c2cc(nn2c3ccnc4c3ccc(c4)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O)OC

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InChI

InChI 1.03InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-

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InChIKey

InChI 1.03DYLJVOXRWLXDIG-LWXMPVTCSA-N

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PDB entries

Showing all 3 items

PDB-6z4s:
Crystal structure of the neurotensin receptor 1 (NTSR1-H4bmx) in complex with the small molecule inverse agonist SR48692

PDB-6zin:
Crystal structure of the neurotensin receptor 1 in complex with the small molecule inverse agonist SR48692

PDB-7ul2:
CryoEM Structure of Inactive NTSR1 Bound to SR48692 and Nb6

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