Chemical Components in the PDB

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7EE : Summary

Code

7EE

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
OpenEye OEToolkits 2.0.6 (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

Formal charge

0

Molecular weight

387.514 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

FQPSDHHNLDJLLV-JMTTVTNBSA-N
7EE

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-14

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned