F0A

3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide

Created:	2018-02-22
Last modified:	2019-01-16

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1 entries where F0A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	6
Bond Count	69
Aromatic Bond Count	12

2D diagram of F0A

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Chemical Component Summary
Name	3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide
Systematic Name (OpenEye OEToolkits)	3-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-2-methoxy-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
Formula	C₂₇ H₃₃ N O₄
Molecular Weight	435.555
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C
SMILES	CACTVS	3.385	COc1cc2[CH]3CC[C]4(C)[CH](O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C(N)=O
SMILES	OpenEye OEToolkits	2.0.6	CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O)OC
Canonical SMILES	CACTVS	3.385	COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC
InChI	InChI	1.03	InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1
InChIKey	InChI	1.03	KFWAVTMEQBIVFP-YGIHYSQOSA-N

Related Resource References

Resource Name	Reference
PubChem	44456843
ChEMBL	CHEMBL271562

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.