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- ChemComp-BNI: 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BNI
NameName: 5-(2-oxo-hexahydro-thieno[3,4-D]imidazol-6-yl)-pentanoic acid (4-nitro-phenyl)-amide
Synonyms: BIOTINYL P-NITROANILINE

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Chemical information

Composition
Formula: C16H20N4O4S / Number of atoms: 45 / Formula weight: 364.419 / Formal charge: 0
Others

1ij8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNI / Model coordinates PDB-ID: 1IJ8
History
Create componentMar 23, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3
CACTVS 3.341[O-][N+](=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1

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InChIKey

InChI 1.03PORZMUYPQKOFQY-YDHLFZDLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(4-nitrophenyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
OpenEye OEToolkits 1.5.05-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]-N-(4-nitrophenyl)pentanamide

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