7FS

(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol

Created:	2016-10-18
Last modified:	2017-01-18

Find Related PDB Entry
1 entries where 7FS 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	64
Chiral Atom Count	5
Bond Count	68
Aromatic Bond Count	12

2D diagram of 7FS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol
Systematic Name (OpenEye OEToolkits)	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[(4-propan-2-ylphenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula	C₂₇ H₃₅ N O
Molecular Weight	389.573
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C
SMILES	CACTVS	3.385	CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical SMILES	CACTVS	3.385	CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
InChI	InChI	1.03	InChI=1S/C27H35NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1
InChIKey	InChI	1.03	LVNCYXCFAYKFQG-VKINHPFQSA-N

Related Resource References

Resource Name	Reference
PubChem	137348611

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.