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- ChemComp-L04: 6-(4'-FLUORO-BIPHENYL-4-YL)-4-(3-METHYL-1-PHENYLCARBAMOYL-BUTYLCA... -

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Basic information

EntryDatabase: PDB chemical components / ID: L04
NameName: 6-(4'-fluoro-biphenyl-4-yl)-4-(3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-2-[4-(1-oxo-1,3-dihydro-isoindol-2-yl)-butyl]-hexanoic acid
Synonyms: L004

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Chemical information

Composition
Formula: C43H48FN3O5 / Number of atoms: 100 / Formula weight: 705.857 / Formal charge: 0
Others

1hfs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L04 / Model coordinates PDB-ID: 1HFS
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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(Nc1ccccc1)C(NC(=O)C(CCc3ccc(c2ccc(F)cc2)cc3)CC(C(=O)O)CCCCN5C(=O)c4ccccc4C5)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CCc1ccc(cc1)c2ccc(F)cc2)C[CH](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)Nc1ccccc1)NC(=O)C(CCc2ccc(cc2)c3ccc(cc3)F)CC(CCCCN4Cc5ccccc5C4=O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)c2ccc(F)cc2)C[C@H](CCCCN3Cc4ccccc4C3=O)C(O)=O)C(=O)Nc5ccccc5
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)Nc1ccccc1)NC(=O)[C@H](CCc2ccc(cc2)c3ccc(cc3)F)C[C@H](CCCCN4Cc5ccccc5C4=O)C(=O)O

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InChI

InChI 1.03InChI=1S/C43H48FN3O5/c1-29(2)26-39(41(49)45-37-12-4-3-5-13-37)46-40(48)33(20-17-30-15-18-31(19-16-30)32-21-23-36(44)24-22-32)27-34(43(51)52)10-8-9-25-47-28-35-11-6-7-14-38(35)42(47)50/h3-7,11-16,18-19,21-24,29,33-34,39H,8-10,17,20,25-28H2,1-2H3,(H,45,49)(H,46,48)(H,51,52)/t33-,34+,39+/m1/s1

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InChIKey

InChI 1.03WSHMSPGZDPZGRV-GZYXPWJKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S,4R)-6-(4'-fluorobiphenyl-4-yl)-4-{[(1S)-3-methyl-1-(phenylcarbamoyl)butyl]carbamoyl}-2-[4-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butyl]hexanoic acid
OpenEye OEToolkits 1.5.0(2S,4R)-6-[4-(4-fluorophenyl)phenyl]-4-[[(2S)-4-methyl-1-oxo-1-phenylazanyl-pentan-2-yl]carbamoyl]-2-[4-(3-oxo-1H-isoindol-2-yl)butyl]hexanoic acid

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PDB entries

Showing all 1 items

PDB-1hfs:
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-764,004

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