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- ChemComp-GR4: R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROX... -

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Basic information

EntryDatabase: PDB chemical components / ID: GR4
NameName: 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- ...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

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Chemical information

Composition
Formula: C38H56O14 / Number of atoms: 108 / Formula weight: 736.843 / Formal charge: 0
Others

1awf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GR4 / Model coordinates PDB-ID: 1AWF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=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
CACTVS 3.341CC(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
OpenEye OEToolkits 1.5.0CC(=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

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SMILES CANONICAL

CACTVS 3.341CC(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
OpenEye OEToolkits 1.5.0CC(=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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ICEIDITWEARXBX-KIWBXHNRSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-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

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PDB entries

Showing all 1 items

PDB-1awf:
NOVEL COVALENT THROMBIN INHIBITOR FROM PLANT EXTRACT

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