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- ChemComp-5L4: 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5L4
NameName: 3-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C22H24N6O3 / Number of atoms: 55 / Formula weight: 420.464 / Formal charge: 0
Others

5e91

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5L4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E91
History
Create componentOct 16, 2015
Initial releaseMay 11, 2016
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

ACDLabs 12.01c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N
CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncc(nc1C(=O)Nc2cnccc2N3CCOCC3)c4ccc(CCO)cc4
OpenEye OEToolkits 1.9.2c1cc(ccc1CCO)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCOCC4)N

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InChI

InChI 1.03InChI=1S/C22H24N6O3/c23-21-20(26-17(14-25-21)16-3-1-15(2-4-16)6-10-29)22(30)27-18-13-24-7-5-19(18)28-8-11-31-12-9-28/h1-5,7,13-14,29H,6,8-12H2,(H2,23,25)(H,27,30)

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InChIKey

InChI 1.03UEECNVFACUZGKV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-amino-6-[4-(2-hydroxyethyl)phenyl]-N-[4-(morpholin-4-yl)pyridin-3-yl]pyrazine-2-carboxamide
OpenEye OEToolkits 1.9.23-azanyl-6-[4-(2-hydroxyethyl)phenyl]-N-(4-morpholin-4-ylpyridin-3-yl)pyrazine-2-carboxamide

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PDB entries

Showing all 3 items

PDB-5e8z:
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH 3-AMINO-6-[4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE

PDB-5e90:
TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D,I211V,Y249F, S280T,Y282F,S287N,A350C,L352F) IN COMPLEX WITH 3-AMINO-6- [4-(2-HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL]PYRAZINE-2-CARBOXAMIDE

PDB-5e91:
TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH 3-AMINO-6-[4-(2- HYDROXYETHYL)PHENYL]-N-[4-(MORPHOLIN-4-YL)PYRIDIN-3-YL] PYRAZINE-2-CARBOXAMIDE

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