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- ChemComp-GNF: N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: GNF
NameName: N~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide

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Chemical information

Composition
Formula: C25H32N4O3 / Number of atoms: 64 / Formula weight: 436.547 / Formal charge: 0
Others

2f1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GNF / Model coordinates PDB-ID: 2F1G
History
Create componentMar 22, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(NCCNc1ccc(OC)cc1)C(Nc2nc3ccccc3o2)CC4CCCCC4
CACTVS 3.341COc1ccc(NCCNC(=O)[CH](CC2CCCCC2)Nc3oc4ccccc4n3)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)NCCNC(=O)C(CC2CCCCC2)Nc3nc4ccccc4o3

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SMILES CANONICAL

CACTVS 3.341COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc3oc4ccccc4n3)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)NCCNC(=O)[C@H](CC2CCCCC2)Nc3nc4ccccc4o3

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InChI

InChI 1.03InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

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InChIKey

InChI 1.03VFNWTXUFNNOQHD-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-1,3-benzoxazol-2-yl-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
OpenEye OEToolkits 1.5.0(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-[(4-methoxyphenyl)amino]ethyl]propanamide

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PDB entries

Showing all 1 items

PDB-2f1g:
Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide

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