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- ChemComp-7YE: N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7YE
NameName: N-[4-[(5R)-6-oxidanylidene-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
Synonyms: N-[4-[(5R)-6-oxo-5-quinolin-5-yl-5-(trifluoromethyl)-1,4-dihydropyridazin-3-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C28H21F3N6O2 / Number of atoms: 60 / Formula weight: 530.501 / Formal charge: 0
Others

7pph

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7YE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PPH
History
Create componentSep 15, 2021
Initial releaseJun 15, 2022
Modify descriptorAug 22, 2022
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 3.385FC(F)(F)[C]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56
OpenEye OEToolkits 2.0.7c1cc(c2cccnc2c1)C3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)[C@]1(CC(=NNC1=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)c5cccc6ncccc56
OpenEye OEToolkits 2.0.7c1cc(c2cccnc2c1)[C@@]3(CC(=NNC3=O)c4ccc(cc4)NC(=O)N5Cc6ccncc6C5)C(F)(F)F

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InChI

InChI 1.06InChI=1S/C28H21F3N6O2/c29-28(30,31)27(22-4-1-5-23-21(22)3-2-11-33-23)13-24(35-36-25(27)38)17-6-8-20(9-7-17)34-26(39)37-15-18-10-12-32-14-19(18)16-37/h1-12,14H,13,15-16H2,(H,34,39)(H,36,38)/t27-/m1/s1

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InChIKey

InChI 1.06KQAUKAZYPSSEKR-HHHXNRCGSA-N

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PDB entries

Showing all 1 items

PDB-7pph:
CRYSTAL STRUCTURE OF NAMPT IN COMPLEX WITH Compound 10

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