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- ChemComp-WSN: N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluoroph... -

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Basic information

EntryDatabase: PDB chemical components / ID: WSN
NameName: N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide

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Chemical information

Composition
Formula: C26H28F2N4O4 / Number of atoms: 64 / Formula weight: 498.522 / Formal charge: 0
Others

7fqi

Type: non-polymer / PDB classification: HETAIN / Three letter code: WSN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FQI
History
Create componentOct 17, 2022
Initial releaseOct 11, 2023
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 12.01O=C(NC(C=N)CC(N)=O)C1CCCN1C(=O)C1(CC1)c1ccc(OCc2ccc(F)cc2F)cc1
CACTVS 3.385NC(=O)C[CH](NC(=O)[CH]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
OpenEye OEToolkits 2.0.7c1cc(ccc1C2(CC2)C(=O)N3CCCC3C(=O)NC(CC(=O)N)C=N)OCc4ccc(cc4F)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(OCc4ccc(F)cc4F)cc3)C=N
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)C2(CC2)c3ccc(cc3)OCc4ccc(cc4F)F

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InChI

InChI 1.06InChI=1S/C26H28F2N4O4/c27-18-6-3-16(21(28)12-18)15-36-20-7-4-17(5-8-20)26(9-10-26)25(35)32-11-1-2-22(32)24(34)31-19(14-29)13-23(30)33/h3-8,12,14,19,22,29H,1-2,9-11,13,15H2,(H2,30,33)(H,31,34)/b29-14-/t19-,22-/m0/s1

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InChIKey

InChI 1.06UTRUAJSKSGNHPD-DIJIZMSBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-4-amino-1-imino-4-oxobutan-2-yl]-1-(1-{4-[(2,4-difluorophenyl)methoxy]phenyl}cyclopropane-1-carbonyl)-L-prolinamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[(2~{S})-4-azanyl-1-azanylidene-4-oxidanylidene-butan-2-yl]-1-[1-[4-[[2,4-bis(fluoranyl)phenyl]methoxy]phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 3 items

PDB-7fqi:
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

PDB-7fqj:
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

PDB-7fql:
Crystal Structure of human Legumain in complex with (2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-[(2,4-difluorophenyl)methoxy]phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide

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