ChemComp-6CU: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,...

Basic information

• Entry: Database: PDB chemical components / ID: 6CU
• Name: Name: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole; Synonyms: 12-epi-fischerindole U

Chemical information

Composition

Formula: C₂₁H₂₆N₂ / Number of atoms: 49 / Formula weight: 306.445 / Formal charge: 0

Others

5iqt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6CU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IQT

History

Create component	Mar 14, 2016
Modify synonyms	Mar 15, 2016
Initial release	Jun 29, 2016
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C
• CACTVS 3.385: CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C
• OpenEye OEToolkits 2.0.4: CCC1(CCC2C(C1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C

SMILES CANONICAL

• CACTVS 3.385: CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C
• OpenEye OEToolkits 2.0.4: CC[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C

InChI

• InChI 1.03: InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1

InChIKey

• InChI 1.03: BWQHHWNHLMXCLS-QBGRRASTSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole
• OpenEye OEToolkits 2.0.4: (6~{a}~{S},9~{R},10~{R},10~{a}~{S})-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6~{a},7,8,10,10~{a}-hexahydroindeno[2,1-b]indole

PDB entries

Showing all 3 items

PDB-5iqt:
WelO5 bound to Fe(II), Cl, 2-oxoglutarate, and 12-epifischerindole U

PDB-5iqu:
WelO5 G166D variant bound to Fe(II), 2-oxoglutarate, and 12-epifischerindole U

PDB-5iqv:
WelO5 bound to Fe, Cl, 2-oxoglutarate, 12-epifischerindole U, and nitric oxide