9BC

1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid

Created:	2022-01-13
Last modified:	2022-06-29

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1 entries where 9BC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of 9BC

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Chemical Component Summary
Name	1-(2-{[(diphenylmethylidene)amino]oxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
Synonyms	NO-711
Systematic Name (OpenEye OEToolkits)	1-[2-[(diphenylmethylidene)amino]oxyethyl]-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid
Formula	C₂₁ H₂₂ N₂ O₃
Molecular Weight	350.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=NOCCN2CCC=C(C2)C(=O)O)c3ccccc3
Canonical SMILES	CACTVS	3.385	OC(=O)C1=CCCN(CCON=C(c2ccccc2)c3ccccc3)C1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(=NOCCN2CCC=C(C2)C(=O)O)c3ccccc3
InChI	InChI	1.03	InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
InChIKey	InChI	1.03	NGNALWDRPKNJGR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL473104
PubChem	4515
ChEMBL	CHEMBL473104
ChEBI	CHEBI:92744

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.