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- ChemComp-PF3: (2R)-3-({[4-[(PYRIDIN-4-YL)PHENYL]-THIEN-2-YL}CARBOXAMIDO)(PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: PF3
NameName: (2R)-3-({[4-[(pyridin-4-yl)phenyl]-thien-2-yl}carboxamido)(phenyl)propanoic acid
Synonyms: PF-00356231; 3-PHENYL-3-({[4-(4-PYRIDIN-4-YLPHENYL)THIEN-2-YL]CARBONYL}AMINO)PROPANOIC ACID

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Chemical information

Composition
Formula: C25H20N2O3S / Number of atoms: 51 / Formula weight: 428.503 / Formal charge: 0
Others

1utz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PF3 / Model coordinates PDB-ID: 1UTZ
History
Create componentDec 12, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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(O)CC(c1ccccc1)NC(=O)c4scc(c3ccc(c2ccncc2)cc3)c4
CACTVS 3.341OC(=O)C[CH](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@@H](NC(=O)c1scc(c1)c2ccc(cc2)c3ccncc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CC(=O)O)NC(=O)c2cc(cs2)c3ccc(cc3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1

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InChIKey

InChI 1.03VMTJQZUZINLEKC-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-phenyl-3-({[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonyl}amino)propanoic acid
OpenEye OEToolkits 1.5.0(3R)-3-phenyl-3-[[4-(4-pyridin-4-ylphenyl)thiophen-2-yl]carbonylamino]propanoic acid

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PDB entries

Showing all 1 items

PDB-1utz:
Crystal Structure of MMP-12 complexed to (2R)-3-({[4-[(pyridin-4-yl)phenyl]-thien-2-yl}carboxamido)(phenyl)propanoic acid

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