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- ChemComp-VLC: 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: VLC
NameName: 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

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Chemical information

Composition
Formula: C24H28N6O3 / Number of atoms: 61 / Formula weight: 448.518 / Formal charge: 0
Others

8qjt

Type: non-polymer / PDB classification: HETAIN / Three letter code: VLC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8QJT
History
Create componentSep 13, 2023
Initial releaseJan 17, 2024
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 3.385COCCOc1cc(ccn1)N2[CH]3CC[CH]2CN(C3)c4cc(nnc4N)c5ccccc5O
OpenEye OEToolkits 2.0.7COCCOc1cc(ccn1)N2C3CCC2CN(C3)c4cc(nnc4N)c5ccccc5O

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SMILES CANONICAL

CACTVS 3.385COCCOc1cc(ccn1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5ccccc5O
OpenEye OEToolkits 2.0.7COCCOc1cc(ccn1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5ccccc5O

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InChI

InChI 1.06InChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28)/t17-,18+

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InChIKey

InChI 1.06VDJLADNPSHUUOZ-HDICACEKSA-N

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PDB entries

Showing all 1 items

PDB-8qjt:
BRM (SMARCA2) Bromodomain in complex with ligand 10

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