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- ChemComp-B4Y: (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: B4Y
NameName: (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide

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Chemical information

Composition
Formula: C28H30N6O2S / Number of atoms: 67 / Formula weight: 514.642 / Formal charge: 0
Others

5wng

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B4Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WNG
History
Create componentAug 1, 2017
Initial releaseAug 1, 2018
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 12.01n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C
CACTVS 3.385CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1
OpenEye OEToolkits 2.0.6CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1
OpenEye OEToolkits 2.0.6CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1

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InChI

InChI 1.03InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1

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InChIKey

InChI 1.03HOQOXPZIFORKKX-LADGPHEKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
OpenEye OEToolkits 2.0.6(2~{R})-~{N}-(3-cyanophenyl)-2-[3-[[(6~{S})-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5wng:
X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR

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