ChemComp-98H: (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-...

Basic information

• Entry: Database: PDB chemical components / ID: 98H
• Name: Name: (5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione

Chemical information

Composition

Formula: C₃₀H₄₆O₃ / Number of atoms: 79 / Formula weight: 454.684 / Formal charge: 0

Others

5ntn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 98H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NTN

History

Create component	Apr 28, 2017
Initial release	Jun 21, 2017

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Details

SMILES

• CACTVS 3.385: C[CH](CCC=C(C)CO)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH]4CC3=O
• OpenEye OEToolkits 2.0.6: CC(CCC=C(C)CO)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

SMILES CANONICAL

• CACTVS 3.385: C[C@H](CC\C=C(C)\CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O
• OpenEye OEToolkits 2.0.6: C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

• InChI 1.03: InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1

InChIKey

• InChI 1.03: SDAWCNCFVWQZDP-GOUGDUPLSA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.6: (5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-17-[(~{E},2~{R})-6-methyl-7-oxidanyl-hept-5-en-2-yl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione

PDB entries

Showing all 1 items

PDB-5ntn:
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds