E04

3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN

Created:	2005-06-01
Last modified:	2011-06-04

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1 entries where E04 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	5
Bond Count	66
Aromatic Bond Count	6

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Chemical Component Summary
Name	3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN
Systematic Name (OpenEye OEToolkits)	(8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxo-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide
Formula	C₂₅ H₃₃ N O₃
Molecular Weight	395.534
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)c1cc3c(cc1)C2CCC5(C(C2CC3)CCC54OC(=O)C(C)(C)CC4)C
SMILES	CACTVS	3.341	CC1(C)CC[C]2(CC[CH]3[CH]4CCc5cc(ccc5[CH]4CC[C]23C)C(N)=O)OC1=O
SMILES	OpenEye OEToolkits	1.5.0	CC1(CCC2(CCC3C2(CCC4C3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C
Canonical SMILES	CACTVS	3.341	CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(N)=O)OC1=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC1(CC[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)C(=O)N)C)OC1=O)C
InChI	InChI	1.03	InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
InChIKey	InChI	1.03	YVAJWBACBRSVPR-NDUHRLLKSA-N

Drug Info: DrugBank

DrugBank ID	DB07700
Name	3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran
Groups	experimental
Synonyms	3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aldo-keto reductase family 1 member C3	MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHID...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682