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- ChemComp-98E: (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 98E
NameName: (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C25H32ClN5O2 / Number of atoms: 65 / Formula weight: 470.007 / Formal charge: 0
Others

5ntp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NTP
History
Create componentApr 28, 2017
Initial releaseJun 21, 2017
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 3.385C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C
OpenEye OEToolkits 2.0.6Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C
OpenEye OEToolkits 2.0.6Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4CCCC4

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InChI

InChI 1.03InChI=1S/C25H32ClN5O2/c1-16-14-30(8-9-31(16)25(33)19-6-4-5-7-19)15-20-10-22(26)11-23(17(20)2)29-24(32)21-12-27-18(3)28-13-21/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,29,32)/t16-/m0/s1

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InChIKey

InChI 1.03HAXBJJXPLDXDIL-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}-[5-chloranyl-3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-2-methyl-phenyl]-2-methyl-pyrimidine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5ntp:
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds

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