4P7
(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Created: | 2015-04-30 |
Last modified: | 2020-06-05 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 33 |
Chiral Atom Count | 0 |
Bond Count | 35 |
Aromatic Bond Count | 11 |
Chemical Component Summary | |
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Name | (3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine |
Synonyms | 3-pyrrolylmethylene anabaseine |
Systematic Name (OpenEye OEToolkits) | 3-[(5E)-5-(1H-pyrrol-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine |
Formula | C15 H15 N3 |
Molecular Weight | 237.3 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3 |
SMILES | CACTVS | 3.385 | C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3 |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3 |
Canonical SMILES | CACTVS | 3.385 | C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3 |
Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3 |
InChI | InChI | 1.03 | InChI=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+ |
InChIKey | InChI | 1.03 | LCDAAPCYCXHGRV-UKTHLTGXSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 135567022 |
ChEMBL | CHEMBL507147 |