86Y

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

Created:	2017-01-09
Last modified:	2018-01-10

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1 entries where 86Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	2
Bond Count	69
Aromatic Bond Count	18

2D diagram of 86Y

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Chemical Component Summary
Name	(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
Systematic Name (OpenEye OEToolkits)	(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3~{R})-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2~{H}-chromen-7-ol
Formula	C₂₉ H₃₁ N O₄
Molecular Weight	457.561
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCC1C)CCOc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O)C)O
SMILES	CACTVS	3.385	C[CH]1CCN(CCOc2ccc(cc2)[CH]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
SMILES	OpenEye OEToolkits	2.0.6	CC1CCN(C1)CCOc2ccc(cc2)C3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]3Oc4cc(O)ccc4C(=C3c5ccc(O)cc5)C)C1
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H]1CCN(C1)CCOc2ccc(cc2)[C@H]3C(=C(c4ccc(cc4O3)O)C)c5ccc(cc5)O
InChI	InChI	1.03	InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
InChIKey	InChI	1.03	KDVXAPCZVZMPMU-XBBWARJSSA-N

Related Resource References

Resource Name	Reference
PubChem	71580998

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.