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- ChemComp-OM2: (R)-[2-[[(2S)-BUTAN-2-YL]CARBAMOYL]PHENYL]METHYL-[(4-CARBOXY-1,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OM2
NameName: (R)-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-[(4-carboxy-1,3-benzodioxol-5-yl)methyl]-methyl-azanium

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Chemical information

Composition
Formula: C22H27N2O5 / Number of atoms: 56 / Formula weight: 399.46 / Formal charge: 1
Others

3zsz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OM2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZSZ
History
Create componentJul 1, 2011
Other modificationJul 1, 2011
Modify descriptorSep 23, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385CC[CH](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 2.0.7CCC(C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3OCOc3c2C(O)=O
OpenEye OEToolkits 2.0.7CC[C@H](C)NC(=O)c1ccccc1C[NH+](C)Cc2ccc3c(c2C(=O)O)OCO3

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InChI

InChI 1.06InChI=1S/C22H26N2O5/c1-4-14(2)23-21(25)17-8-6-5-7-15(17)11-24(3)12-16-9-10-18-20(29-13-28-18)19(16)22(26)27/h5-10,14H,4,11-13H2,1-3H3,(H,23,25)(H,26,27)/p+1/t14-/m0/s1

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InChIKey

InChI 1.06LEXXIHURLIJXII-AWEZNQCLSA-O

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PDB entries

Showing all 1 items

PDB-3zsz:
Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design

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