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- ChemComp-5D2: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5D2
NameName: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

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Chemical information

Composition
Formula: C25H33ClN8O / Number of atoms: 68 / Formula weight: 497.036 / Formal charge: 0
Others

5dlx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5D2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DLX
History
Create componentSep 7, 2015
Initial releaseJun 1, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01c1c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c4ccc5n(n4)c(C)nn5
CACTVS 3.385Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2Cc1nnc2n1nc(cc2)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(c5)Cl

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InChI

InChI 1.03InChI=1S/C25H33ClN8O/c1-19-28-29-23-6-7-24(30-34(19)23)33-12-8-20(9-13-33)25(35)27-10-3-11-31-14-16-32(17-15-31)22-5-2-4-21(26)18-22/h2,4-7,18,20H,3,8-17H2,1H3,(H,27,35)

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InChIKey

InChI 1.03JKOZTTFNOFUTMV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5dlx:
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperidine-4-carboxamide

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