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- ChemComp-QAZ: (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: QAZ
NameName: (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide
Synonyms: (3~{R},4~{R})-~{N}-cyclohexyl-4-[(3-methyl-2-oxidanylidene-1~{H}-1,7-naphthyridin-8-yl)amino]piperidine-3-carboxamide

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Chemical information

Composition
Formula: C21H29N5O2 / Number of atoms: 57 / Formula weight: 383.487 / Formal charge: 0
Others

6z7m

Type: non-polymer / PDB classification: HETAIN / Three letter code: QAZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z7M
History
Create componentJun 1, 2020
Modify synonymsJun 5, 2020
Initial releaseJul 29, 2020
External linksUniChem / ChemSpider / 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

CACTVS 3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3C(=O)NC4CCCCC4)c2NC1=O
OpenEye OEToolkits 2.0.7CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3C(=O)NC4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NC4CCCCC4)c2NC1=O
OpenEye OEToolkits 2.0.7CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3C(=O)NC4CCCCC4

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InChI

InChI 1.03InChI=1S/C21H29N5O2/c1-13-11-14-7-10-23-19(18(14)26-20(13)27)25-17-8-9-22-12-16(17)21(28)24-15-5-3-2-4-6-15/h7,10-11,15-17,22H,2-6,8-9,12H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t16-,17-/m1/s1

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InChIKey

InChI 1.03IKBQHNYWAGFECR-IAGOWNOFSA-N

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PDB entries

Showing all 1 items

PDB-6z7m:
N-TERMINAL BROMODOMAIN OF HUMAN BRD4 (3R,4R)-N-cyclohexyl-4-((3-methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)piperidine-3-carboxamide

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