RWR

(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Created:	2022-12-07
Last modified:	2023-06-07

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2 entries where RWR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	12

2D diagram of RWR

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Chemical Component Summary
Name	(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[3-cyclopropyl-2-(3,4-dihydro-2~{H}-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula	C₂₅ H₃₀ O₄
Molecular Weight	394.503
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[CH](OC(C)(C)C)C(O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1C(C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
Canonical SMILES	CACTVS	3.385	Cc1ccc(C2CC2)c(c3ccc4OCCCc4c3)c1[C@H](OC(C)(C)C)C(O)=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(c(c1[C@@H](C(=O)O)OC(C)(C)C)c2ccc3c(c2)CCCO3)C4CC4
InChI	InChI	1.06	InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKey	InChI	1.06	UDFCYQOJPMKLMT-QHCPKHFHSA-N

Related Resource References

Resource Name	Reference
PubChem	117814033

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.