7EE

(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol

Created:	2016-10-14
Last modified:	2017-01-18

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2 entries where 7EE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	5
Bond Count	62
Aromatic Bond Count	12

2D diagram of 7EE

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Chemical Component Summary
Name	(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Systematic Name (OpenEye OEToolkits)	(8~{R},9~{S},13~{S},14~{S},17~{S})-17-[2-(4-aminophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-3,17-diol
Formula	C₂₆ H₂₉ N O₂
Molecular Weight	387.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O
SMILES	CACTVS	3.385	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5
SMILES	OpenEye OEToolkits	2.0.6	CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)O)O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O
InChI	InChI	1.03	InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
InChIKey	InChI	1.03	FQPSDHHNLDJLLV-JMTTVTNBSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL603966
PubChem	15887827
ChEMBL	CHEMBL603966

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.