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- ChemComp-KWP: ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: KWP
NameName: ~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide

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Chemical information

Composition
Formula: C17H16Cl2N4O2 / Number of atoms: 41 / Formula weight: 379.241 / Formal charge: 0
Others

6npv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NPV
History
Create componentJan 22, 2019
Modify value orderMar 1, 2019
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OCC[CH]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2CC(C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OCC[C@H]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N2C[C@@H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H16Cl2N4O2/c18-14-2-1-13(9-15(14)19)23-10-12(5-8-24)16(22-23)21-17(25)11-3-6-20-7-4-11/h1-4,6-7,9,12,24H,5,8,10H2,(H,21,22,25)/t12-/m0/s1

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InChIKey

InChI 1.03XHACMMNMQIKLAQ-LBPRGKRZSA-N

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PDB entries

Showing all 1 items

PDB-6npv:
C-abl Kinase domain with the activator(cmpd51), N-(1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-4,5-dihydro-1H-pyrazol-3-yl)isonicotinamide

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