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- ChemComp-154: (2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: 154
NameName: (2S)-2-[(5-benzofuran-2-yl-thiophen-2-ylmethyl)-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid

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Chemical information

Composition
Formula: C29H21Cl2NO4S / Number of atoms: 58 / Formula weight: 550.452 / Formal charge: 0
Others

1nhv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 154 / Model coordinates PDB-ID: 1NHV
History
Create componentJan 7, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O)Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl

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InChI

InChI 1.03InChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1

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InChIKey

InChI 1.03YBULOUKTPCHXAL-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine
OpenEye OEToolkits 1.5.0(2S)-2-[[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl-(2,4-dichlorophenyl)carbonyl-amino]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-1nhv:
Hepatitis C virus RNA polymerase in complex with non-nucleoside analogue inhibitor

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