R6B

(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid

Created:	2020-09-03
Last modified:	2021-02-17

Find Related PDB Entry
1 entries where R6B is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of R6B

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid
Formula	C₂₃ H₂₇ N O₂
Molecular Weight	349.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O)O)(C)C
Canonical SMILES	CACTVS	3.385	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)/C=C/C(=O)O)(C)C
InChI	InChI	1.03	InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+
InChIKey	InChI	1.03	CBXGBVMKROHWAL-KPKJPENVSA-N

Related Resource References

Resource Name	Reference
PubChem	134249191

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.