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- ChemComp-X6D: 6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: X6D
NameName: 6-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-B]pyridine
Synonyms: CTT137444

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Chemical information

Composition
Formula: C28H30BrClN6O / Number of atoms: 67 / Formula weight: 581.934 / Formal charge: 0
Others

2x6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X6D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X6D
History
Create componentFeb 17, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / PubChem_TPharma / 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 10.04Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6
CACTVS 3.352Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl

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SMILES CANONICAL

CACTVS 3.352Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl

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InChI

InChI 1.03InChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)

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InChIKey

InChI 1.03IZRXRZKKTJHSGV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-bromo-7-[4-(4-chlorobenzyl)piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[4,5-b]pyridine
OpenEye OEToolkits 1.6.16-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3H-imidazo[5,4-b]pyridine

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PDB entries

Showing all 1 items

PDB-2x6d:
Aurora-A bound to an inhibitor

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