Chemical Components in the PDB

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GR4 : Summary

Code

GR4

One-letter code

X

Molecule name

R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 1-O-[(3alpha,5beta,12alpha,14beta,16alpha,17alpha)-3-(acetyloxy)-12,16,30-trihydroxy-21,23,28-trioxolanosta-7,24-dien-28-yl]-beta-L-glucopyranose
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-dioxo-hept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate

Formula

C38 H56 O14

Formal charge

0

Molecular weight

736.843 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC1OC(C(O)C(O)C1O)CO)C5(C)C4CC=C2C(CC(O)C3(C)C(C(C=O)CC(=O)\C=C(/C)C)C(O)CC23CO)C4(C)CCC5OC(=O)C
SMILES CACTVS 3.341 CC(C)=CC(=O)C[CH](C=O)[CH]1[CH](O)C[C]2(CO)C3=CC[CH]4[C](C)(CC[CH](OC(C)=O)[C]4(C)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3C[CH](O)[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C
Canonical SMILES CACTVS 3.341 CC(C)=CC(=O)C[C@@H](C=O)[C@@H]1[C@@H](O)C[C@]2(CO)C3=CC[C@@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]3C[C@H](O)[C@@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C

IUPAC InChI

InChI=1S/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1

IUPAC InChI key

ICEIDITWEARXBX-KIWBXHNRSA-N
GR4

wwPDB Information

Atom count

108 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned