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- ChemComp-O17: (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]d... -

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Basic information

EntryDatabase: PDB chemical components / ID: O17
NameName: (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide

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Chemical information

Composition
Formula: C30H35N7O3 / Number of atoms: 75 / Formula weight: 541.644 / Formal charge: 0
Others

3wyy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O17 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WYY
History
Create componentSep 11, 2014
Initial releaseApr 8, 2015
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 12.01O=C(NCCOC)\C=C\c1ccc(cc1OCC#N)Nc5nc(NC42CC3CC(CC(C2)C3)C4)c(C#N)c(c5)N
CACTVS 3.385COCCNC(=O)C=Cc1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N
OpenEye OEToolkits 1.7.6COCCNC(=O)C=Cc1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N

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SMILES CANONICAL

CACTVS 3.385COCCNC(=O)/C=C/c1ccc(Nc2cc(N)c(C#N)c(NC34CC5CC(CC(C5)C3)C4)n2)cc1OCC#N
OpenEye OEToolkits 1.7.6COCCNC(=O)/C=C/c1ccc(cc1OCC#N)Nc2cc(c(c(n2)NC34CC5CC(C3)CC(C5)C4)C#N)N

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InChI

InChI 1.03InChI=1S/C30H35N7O3/c1-39-9-7-34-28(38)5-3-22-2-4-23(13-26(22)40-8-6-31)35-27-14-25(33)24(18-32)29(36-27)37-30-15-19-10-20(16-30)12-21(11-19)17-30/h2-5,13-14,19-21H,7-12,15-17H2,1H3,(H,34,38)(H4,33,35,36,37)/b5-3+/t19-,20+,21-,30-

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InChIKey

InChI 1.03XFGLTLTUEITKOH-SWLKYIRASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide
OpenEye OEToolkits 1.7.6(E)-3-[4-[[6-(1-adamantylamino)-4-azanyl-5-cyano-pyridin-2-yl]amino]-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide

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PDB entries

Showing all 1 items

PDB-3wyy:
CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide

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