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- ChemComp-4P7: (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4P7
NameName: (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Synonyms: 3-pyrrolylmethylene anabaseine

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Chemical information

Composition
Formula: C15H15N3 / Number of atoms: 33 / Formula weight: 237.3 / Formal charge: 0
Others

4zk1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4P7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZK1
History
Create componentApr 30, 2015
Initial releaseMay 13, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3
CACTVS 3.385C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3

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SMILES CANONICAL

CACTVS 3.385C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3

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InChI

InChI 1.03InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+

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InChIKey

InChI 1.03LCDAAPCYCXHGRV-UKTHLTGXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
OpenEye OEToolkits 1.9.23-[(5E)-5-(1H-pyrrol-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine

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PDB entries

Showing all 1 items

PDB-4zk1:
Crystal Structure of Lymnaea stagnalis Acetylcholine-Binding Protein (LsAChBP) in Complex with 3-Pyrrolylmethylene Anabaseine

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