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- ChemComp-I52: N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: I52
NameName: N-{4-[(1-hydroxycarbamoyl-2-methyl-propyl)-(2-morpholin-4-yl-ethyl)-sulfamoyl]-4-pentyl-benzamide
Synonyms: SC-74020

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Chemical information

Composition
Formula: C29H42N4O6S / Number of atoms: 82 / Formula weight: 574.732 / Formal charge: 0
Others

1hov

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I52 / Model coordinates PDB-ID: 1HOV
History
Create componentDec 19, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C
CACTVS 3.341CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[CH](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(C)C)C(=O)NO

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SMILES CANONICAL

CACTVS 3.341CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO

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InChI

InChI 1.03InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1

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InChIKey

InChI 1.03YJNCFXPJICILOK-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide
OpenEye OEToolkits 1.5.0N-[4-[[(2R)-1-(hydroxyamino)-3-methyl-1-oxo-butan-2-yl]-(2-morpholin-4-ylethyl)sulfamoyl]phenyl]-4-pentyl-benzamide

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PDB entries

Showing all 1 items

PDB-1hov:
SOLUTION STRUCTURE OF A CATALYTIC DOMAIN OF MMP-2 COMPLEXED WITH SC-74020

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