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- ChemComp-U6G: 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroqui... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6G
NameName: 4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide

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Chemical information

Composition
Formula: C24H20Cl2N2O2 / Number of atoms: 50 / Formula weight: 439.334 / Formal charge: 0
Others

6wpe

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WPE
History
Create componentApr 28, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c4(ccc(C(=O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc4)Cl
CACTVS 3.385Clc1ccc(cc1)C(=O)NCc2ccc3N(CCCc3c2)C(=O)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=O)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)C(=O)NCc2ccc3N(CCCc3c2)C(=O)c4cccc(Cl)c4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)N2CCCc3c2ccc(c3)CNC(=O)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C24H20Cl2N2O2/c25-20-9-7-17(8-10-20)23(29)27-15-16-6-11-22-18(13-16)4-2-12-28(22)24(30)19-3-1-5-21(26)14-19/h1,3,5-11,13-14H,2,4,12,15H2,(H,27,29)

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InChIKey

InChI 1.03XCOPXJUWALYDIJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
OpenEye OEToolkits 2.0.74-chloranyl-~{N}-[[1-(3-chlorophenyl)carbonyl-3,4-dihydro-2~{H}-quinolin-6-yl]methyl]benzamide

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PDB entries

Showing all 1 items

PDB-6wpe:
HUMAN IDO1 IN COMPLEX WITH COMPOUND 4

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