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- ChemComp-7KN: [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KN
NameName: [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide

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Chemical information

Composition
Formula: C18H23N8O / Number of atoms: 50 / Formula weight: 367.428 / Formal charge: -1
Others

5mae

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MAE
History
Create componentNov 4, 2016
Modify formal chargeDec 15, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / 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 3.385[N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3CCCC3)N4CCOCC4
OpenEye OEToolkits 2.0.6c1cnc(cn1)CN(c2nc(nc(n2)N3CCOCC3)C=[N-])C4CCCC4

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SMILES CANONICAL

CACTVS 3.385[N-]=Cc1nc(nc(n1)N(Cc2cnccn2)C3CCCC3)N4CCOCC4
OpenEye OEToolkits 2.0.6c1cnc(cn1)CN(c2nc(nc(n2)N3CCOCC3)C=[N-])C4CCCC4

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InChI

InChI 1.03InChI=1S/C18H23N8O/c19-11-16-22-17(25-7-9-27-10-8-25)24-18(23-16)26(15-3-1-2-4-15)13-14-12-20-5-6-21-14/h5-6,11-12,15H,1-4,7-10,13H2/q-1

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InChIKey

InChI 1.03STLUWEWHBPWICK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide

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PDB entries

Showing all 1 items

PDB-5mae:
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide

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