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- ChemComp-GBU: (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBU
NameName: (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

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Chemical information

Composition
Formula: C18H20ClNO2 / Number of atoms: 42 / Formula weight: 317.81 / Formal charge: 0
Others

7crh

Type: non-polymer / PDB classification: HETAIN / Three letter code: GBU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CRH
History
Create componentAug 17, 2020
Initial releaseMar 3, 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 3.385CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@@H]2CN(CCc3c2cc(c(c3Cl)O)O)C

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InChI

InChI 1.03InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1

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InChIKey

InChI 1.03JXMYTVOBSFOHAF-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7crh:
Cryo-EM structure of SKF83959 bound dopamine receptor DRD1-Gs signaling complex

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