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- ChemComp-Q6N: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q6N
NameName: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid

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Chemical information

Composition
Formula: C39H51N5O6 / Number of atoms: 101 / Formula weight: 685.852 / Formal charge: 0
Others

6z4q

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q6N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z4Q
History
Create componentMay 26, 2020
Initial releaseFeb 10, 2021
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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(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C

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SMILES CANONICAL

CACTVS 3.385COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C

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InChI

InChI 1.03InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)/t24-,25+,27-,28+,39-

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InChIKey

InChI 1.03LWULHXVBLMWCHO-MWKTWYAFSA-N

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PDB entries

Showing all 1 items

PDB-6z4q:
Crystal structure of the neurotensin receptor 1 in complex with the small-molecule inverse agonist SR142948A

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