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- ChemComp-ENS: methyl -

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Basic information

EntryDatabase: PDB chemical components / ID: ENS
NameName: methyl / Synonyms: methyl

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Chemical information

Composition
Formula: C25H29ClN6O4 / Number of atoms: 65 / Formula weight: 512.989 / Formal charge: 0
Others

3ens

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ENS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ENS
History
Create componentSep 29, 2008
Modify descriptorJun 4, 2011
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 10.04N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC1)CCCC2)Nc3cccc4c3ncc4Cl
CACTVS 3.341COC(=O)C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc3cccc4c(Cl)c[nH]c34
OpenEye OEToolkits 1.5.0COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)C#N

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SMILES CANONICAL

CACTVS 3.341COC(=O)C(/C#N)=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3cccc4c(Cl)c[nH]c34
OpenEye OEToolkits 1.5.0COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N

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InChI

InChI 1.03InChI=1S/C25H29ClN6O4/c1-36-25(35)17(13-27)23(29-19-9-6-7-16-18(26)14-28-22(16)19)30-20-8-2-3-12-32(24(20)34)15-21(33)31-10-4-5-11-31/h6-7,9,14,20,28-30H,2-5,8,10-12,15H2,1H3/b23-17+/t20-/m0/s1

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InChIKey

InChI 1.03QDGDCWKBZPDHTQ-UZXYXVAJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-enoate
OpenEye OEToolkits 1.5.0methyl 3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]prop-2-enoate

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PDB entries

Showing all 1 items

PDB-3ens:
Crystal structure of human FXA in complex with methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate

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