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- ChemComp-L74: 3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: L74
NameName: 3-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine

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Chemical information

Composition
Formula: C18H19ClN4 / Number of atoms: 42 / Formula weight: 326.823 / Formal charge: 0
Others

6iql

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L74 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IQL
History
Create componentNov 21, 2018
Initial releaseDec 4, 2019
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

ACDLabs 12.01c2cc1c(cnc1nc2)CN3CCN(CC3)c4ccc(Cl)cc4
CACTVS 3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
OpenEye OEToolkits 2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(cc1)N2CCN(CC2)Cc3c[nH]c4ncccc34
OpenEye OEToolkits 2.0.6c1cc2c(c[nH]c2nc1)CN3CCN(CC3)c4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)

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InChIKey

InChI 1.03OGJGQVFWEPNYSB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 2.0.63-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1~{H}-pyrrolo[2,3-b]pyridine

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PDB entries

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PDB-6iql:
Crystal structure of dopamine receptor D4 bound to the subtype-selective ligand, L745870

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