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- ChemComp-989: 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OX... -

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Basic information

EntryDatabase: PDB chemical components / ID: 989
NameName: 2-{[4-(2-acetylamino-2-pentylcarbamoyl-ethyl)-naphthalen-1-yl]-oxalyl-amino}-benzoic acid
Synonyms: COMPOUND 12; N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE

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Chemical information

Composition
Formula: C29H31N3O7 / Number of atoms: 70 / Formula weight: 533.572 / Formal charge: 0
Others

1nl9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 989 / Model coordinates PDB-ID: 1NL9
History
Create componentJan 30, 2003
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
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 10.04O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C

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SMILES CANONICAL

CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C

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InChI

InChI 1.03InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

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InChIKey

InChI 1.03UESXELNYBIOROE-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.02-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl]-(carboxycarbonyl)amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-1nl9:
Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Compound 12 Using a Linked-Fragment Strategy

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