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- ChemComp-RO2: 3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RO2
NameName: 3-[5-[5-(4-methyl-piperazin-1-yl)-1H-imidazo[4,5-B]pyridin-2-yl]-benzimidazol-2-yl]-phenol
Synonyms: META-OH(N) HOECHST

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Chemical information

Composition
Formula: C24H23N7O / Number of atoms: 55 / Formula weight: 425.486 / Formal charge: 0
Others

302d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: RO2 / Model coordinates PDB-ID: 302D
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04n2c(N1CCN(C)CC1)ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6
CACTVS 3.341CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CC1)c2ccc3[nH]c(nc3n2)c4ccc5nc([nH]c5c4)c6cccc(O)c6
OpenEye OEToolkits 1.5.0CN1CCN(CC1)c2ccc3c(n2)nc([nH]3)c4ccc5c(c4)[nH]c(n5)c6cccc(c6)O

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InChI

InChI 1.03InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)

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InChIKey

InChI 1.03VDFACTPXXYZXTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol
OpenEye OEToolkits 1.5.03-[6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl]phenol

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PDB entries

Showing all 2 items

PDB-302d:
META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL IN' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2

PDB-303d:
META-HYDROXY ANALOGUE OF HOECHST 33258 ('HYDROXYL OUT' CONFORMATION) BOUND TO D(CGCGAATTCGCG)2

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