Chemical Components in the PDB

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0T9 : Summary

Code

0T9

One-letter code

X

Molecule name

(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxooctan-2-yl]-1,2,3,4,7,8,9,10,11,12,13,14,15,17-tetradecahydro-16H-cyclopenta[a]phenanthren-16-one (non-preferred name)
OpenEye OEToolkits 1.7.6 (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S,6S)-6-methyl-3-oxidanylidene-octan-2-yl]-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

Formula

C28 H44 O3

Formal charge

0

Molecular weight

428.647 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCC(C)CC)C(C1C(=O)CC2C1(C)CCC3C2CC=C4C3(CCC(O)C4)C)C
SMILES CACTVS 3.370 CC[CH](C)CCC(=O)[CH](C)[CH]1C(=O)C[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.7.6 CCC(C)CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES CACTVS 3.370 CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.6 CC[C@H](C)CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

IUPAC InChI

InChI=1S/C28H44O3/c1-6-17(2)7-10-24(30)18(3)26-25(31)16-23-21-9-8-19-15-20(29)11-13-27(19,4)22(21)12-14-28(23,26)5/h8,17-18,20-23,26,29H,6-7,9-16H2,1-5H3/t17-,18+,20-,21+,22-,23-,26-,27-,28-/m0/s1

IUPAC InChI key

MDKJBHAILRWWEV-QIIHXXPTSA-N
0T9

wwPDB Information

Atom count

75 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-31

Last modified at

2013-06-07

Status

Released

Obsoleted

Not Assigned