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- ChemComp-NM4: (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: NM4
NameName: (3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine

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Chemical information

Composition
Formula: C25H26ClN5O2 / Number of atoms: 59 / Formula weight: 463.959 / Formal charge: 0
Others

6p0r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NM4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P0R
History
Create componentMay 20, 2019
Initial releaseMay 29, 2019
External linksUniChem / ChemSpider / ChemicalBook / PubChem / SureChEMBL / 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 12.01c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5
CACTVS 3.385COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[CH](C4)NCc5ccncc5
OpenEye OEToolkits 2.0.7COc1cc(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc5)Cl)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5
OpenEye OEToolkits 2.0.7COc1cc(c(cc1c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl)OC

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InChI

InChI 1.03InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1

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InChIKey

InChI 1.03YDTCRGKEOJGNHD-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
OpenEye OEToolkits 2.0.7(3~{S})-1-[2-(5-chloranyl-2,4-dimethoxy-phenyl)imidazo[1,2-a]pyridin-7-yl]-~{N}-(pyridin-4-ylmethyl)pyrrolidin-3-amine

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PDB entries

Showing all 1 items

PDB-6p0r:
Methyltransferase domain of human suppressor of variegation 3-9 homolog 2 (SUV39H2) in complex with OTS186935 inhibitor

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