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- ChemComp-XTA: (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: XTA
NameName: (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid

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Chemical information

Composition
Formula: C28H32Cl2N6O3 / Number of atoms: 71 / Formula weight: 571.498 / Formal charge: 0
Others

7lcu

Type: non-polymer / PDB classification: HETAIN / Three letter code: XTA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LCU
History
Create componentJan 12, 2021
Initial releaseJan 12, 2022
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 12.01c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl
CACTVS 3.385CN1CCN(CC1)c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)CN5CCC(CC5)CC(=O)O

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InChI

InChI 1.03InChI=1S/C28H32Cl2N6O3/c1-34-6-8-36(9-7-34)28-31-16-24(17-32-28)39-26-11-20(18-35-4-2-19(3-5-35)12-27(37)38)10-25(33-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,37,38)

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InChIKey

InChI 1.03AZEJIKZNBHEXCM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
OpenEye OEToolkits 2.0.72-[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]piperidin-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7lcu:
X-ray structure of Furin bound to BOS-318, a small molecule inhibitor

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