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- ChemComp-U0C: 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydrop... -

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Basic information

EntryDatabase: PDB chemical components / ID: U0C
NameName: 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine

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Chemical information

Composition
Formula: C27H32N4O3 / Number of atoms: 66 / Formula weight: 460.568 / Formal charge: 0
Others

8c7w

Type: non-polymer / PDB classification: HETAIN / Three letter code: U0C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C7W
History
Create componentJan 18, 2023
Initial releaseFeb 8, 2023
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

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2-c3cncc(c3C1)c4cc(c(c(c4)OC)OC)OC)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2cncc3c2CN(C)Cc4cc(ccc34)N5CCNCC5
OpenEye OEToolkits 2.0.7CN1Cc2cc(ccc2-c3cncc(c3C1)c4cc(c(c(c4)OC)OC)OC)N5CCNCC5

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InChI

InChI 1.06InChI=1S/C27H32N4O3/c1-30-16-19-11-20(31-9-7-28-8-10-31)5-6-21(19)23-15-29-14-22(24(23)17-30)18-12-25(32-2)27(34-4)26(13-18)33-3/h5-6,11-15,28H,7-10,16-17H2,1-4H3

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InChIKey

InChI 1.06YNAFROCLXSLUGD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c7w:
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304

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