85M

(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol

Created:	2017-01-05
Last modified:	2018-01-10

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1 entries where 85M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	3
Bond Count	68
Aromatic Bond Count	18

2D diagram of 85M

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Chemical Component Summary
Name	(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{S},4~{R})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2~{H}-chromen-7-ol
Formula	C₂₈ H₃₁ N O₄
Molecular Weight	445.55
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)cc5
SMILES	CACTVS	3.385	C[CH]1[CH]([CH](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
SMILES	OpenEye OEToolkits	2.0.6	CC1c2ccc(cc2OC(C1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1[C@H]([C@@H](Oc2cc(O)ccc12)c3ccc(OCCN4CCCC4)cc3)c5ccc(O)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]1c2ccc(cc2O[C@H]([C@@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O
InChI	InChI	1.03	InChI=1S/C28H31NO4/c1-19-25-13-10-23(31)18-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28-/m0/s1
InChIKey	InChI	1.03	DAXBQRCWNLRGAD-MDZDMXMASA-N

Related Resource References

Resource Name	Reference
PubChem	131955116

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.