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- ChemComp-7XG: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7XG
NameName: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide

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Chemical information

Composition
Formula: C25H30FN5O / Number of atoms: 62 / Formula weight: 435.537 / Formal charge: 0
Others

5u6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7XG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U6D
History
Create componentDec 9, 2016
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

ACDLabs 12.01c4cc(C)c(CN3CC(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)c(c4)F
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
OpenEye OEToolkits 2.0.6Cc1cccc(c1CN2CC(C(C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)c3cnn(CC(N)=O)c3)Cc4c(C)cccc4F
OpenEye OEToolkits 2.0.6Cc1cccc(c1CN2C[C@@H]([C@H](C2)N(C)C)c3ccc(cc3)c4cnn(c4)CC(=O)N)F

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InChI

InChI 1.03InChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1

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InChIKey

InChI 1.03BHCIUNLNTMWBGM-VWNXMTODSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
OpenEye OEToolkits 2.0.62-[4-[4-[(3~{S},4~{R})-4-(dimethylamino)-1-[(2-fluoranyl-6-methyl-phenyl)methyl]pyrrolidin-3-yl]phenyl]pyrazol-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-5u6d:
Polycomb protein EED in complex with inhibitor: 2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide

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