Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A2K : Summary

Code

A2K

One-letter code

X

Molecule name

(8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (11alpha,14beta,16alpha,17alpha)-17-(cyclopropylcarbonyl)-16-ethenyl-11-[4-(pyridin-3-yl)phenyl]estra-4,9-dien-3-one
OpenEye OEToolkits 1.9.2 (8S,11R,13S,14S,16S,17S)-17-cyclopropylcarbonyl-16-ethenyl-13-methyl-11-(4-pyridin-3-ylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

Formula

C35 H37 N O2

Formal charge

0

Molecular weight

503.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C1CC1)C6C(\C=C)CC7C3C(=C2C(=CC(=O)CC2)CC3)C(c5ccc(c4cccnc4)cc5)CC67C
SMILES CACTVS 3.385 C[C]12C[CH](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[CH]5[CH]1C[CH](C=C)[CH]2C(=O)C7CC7
SMILES OpenEye OEToolkits 1.9.2 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CC(C2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7
Canonical SMILES CACTVS 3.385 C[C@]12C[C@H](c3ccc(cc3)c4cccnc4)C5=C6CCC(=O)C=C6CC[C@H]5[C@@H]1C[C@@H](C=C)[C@@H]2C(=O)C7CC7
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1C[C@H]([C@@H]2C(=O)C5CC5)C=C)c6ccc(cc6)c7cccnc7

IUPAC InChI

InChI=1S/C35H37NO2/c1-3-21-18-31-29-14-12-25-17-27(37)13-15-28(25)32(29)30(19-35(31,2)33(21)34(38)24-10-11-24)23-8-6-22(7-9-23)26-5-4-16-36-20-26/h3-9,16-17,20-21,24,29-31,33H,1,10-15,18-19H2,2H3/t21-,29+,30-,31+,33-,35+/m1/s1

IUPAC InChI key

AUWGCRAJBXNPNU-WWVPXYRRSA-N
A2K

wwPDB Information

Atom count

75 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-27

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned