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- ChemComp-71D: (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 71D
NameName: (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami
Synonyms: Rao-IV-151, bound form

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Chemical information

Composition
Formula: C22H25ClN6O2 / Number of atoms: 56 / Formula weight: 440.926 / Formal charge: 0
Others

5swh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 71D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SWH
History
Create componentAug 10, 2016
Modify synonymsAug 18, 2016
Initial releaseAug 16, 2017
Modify synonymsJun 5, 2020
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 12.01c3nc(c1c(n(CCOC)c(c1c2ccc(Cl)cc2)CC(C#N)C(NC(C)C)=O)n3)N
CACTVS 3.385COCCn1c(C[CH](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.5CC(C)NC(=O)C(Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385COCCn1c(C[C@H](C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.5CC(C)NC(=O)[C@H](Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N

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InChI

InChI 1.03InChI=1S/C22H25ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,12-13,15H,8-10H2,1-3H3,(H,28,30)(H2,25,26,27)/t15-/m1/s1

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InChIKey

InChI 1.03GWOKLTYKEJQNOY-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanamide
OpenEye OEToolkits 2.0.5(2~{R})-3-[4-azanyl-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-~{N}-propan-2-yl-propanamide

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PDB entries

Showing all 1 items

PDB-5swh:
c-Src V281C kinase domain in complex with Rao-IV-151

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