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- ChemComp-XR1: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpi... -

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Basic information

EntryDatabase: PDB chemical components / ID: XR1
NameName: 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C29H28ClN7OS / Number of atoms: 67 / Formula weight: 558.097 / Formal charge: 0
Others

4eqc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XR1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EQC
History
Create componentApr 20, 2012
Initial releaseAug 28, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C3N(c4nc(ncc4C=C3c2c(Cl)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)CC
CACTVS 3.370CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
OpenEye OEToolkits 1.7.6CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6

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SMILES CANONICAL

CACTVS 3.370CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
OpenEye OEToolkits 1.7.6CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6

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InChI

InChI 1.03InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)

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InChIKey

InChI 1.03DHUJCQOUWQMVCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.66-[2-chloranyl-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-4eqc:
Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor

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