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- ChemComp-F0W: ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0W
NameName: ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate

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Chemical information

Composition
Formula: C15H21N7O3 / Number of atoms: 46 / Formula weight: 347.372 / Formal charge: 0
Others

6gjr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GJR
History
Create componentMay 16, 2018
Initial releaseNov 7, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
OpenEye OEToolkits 2.0.6CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C

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InChI

InChI 1.03InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)

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InChIKey

InChI 1.03NVGCFZKHSYMFIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate

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PDB entries

Showing all 1 items

PDB-6gjr:
Cyclophilin A complexed with tri-vector ligand 9.

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