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- ChemComp-C70: 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyrid... -

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Basic information

EntryDatabase: PDB chemical components / ID: C70
NameName: 2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide

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Chemical information

Composition
Formula: C18H18ClN5OS / Number of atoms: 44 / Formula weight: 387.886 / Formal charge: 0
Others

3pa3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C70 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PA3
History
Create componentOct 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc4ccc(c2sc1c(nnc(c1c2)NC3CCCNC3)C(=O)N)cc4
CACTVS 3.370NC(=O)c1nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(nnc3NC4CCCNC4)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl

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InChI

InChI 1.03InChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1

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InChIKey

InChI 1.03OIVCIDIQAWPEAZ-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
OpenEye OEToolkits 1.7.02-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[2,3-d]pyridazine-7-carboxamide

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PDB entries

Showing all 1 items

PDB-3pa3:
X-ray crystal structure of compound 70 bound to human CHK1 kinase domain

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