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- ChemComp-VK7: trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: VK7
NameName: trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid

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Chemical information

Composition
Formula: C30H26F8N2O5S / Number of atoms: 72 / Formula weight: 678.59 / Formal charge: 0
Others

7jtm

Type: non-polymer / PDB classification: HETAIN / Three letter code: VK7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JTM
History
Create componentAug 19, 2020
Initial releaseSep 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)C(=O)N2CC[C]3([CH]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)C23CCN(C2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1cc(ccc1F)S(=O)(=O)[C@@]23CCN([C@@H]2CCc4c3cc(c(c4)C(C(F)(F)F)(C(F)(F)F)F)C#N)C(=O)C5CCC(CC5)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1

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InChIKey

InChI 1.03SHXNYZOAPQIDHP-MUFCAHJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
OpenEye OEToolkits 2.0.74-[[(3~{a}~{R},9~{b}~{R})-8-cyano-9~{b}-(4-fluorophenyl)sulfonyl-7-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-2,3~{a},4,5-tetrahydro-1~{H}-benzo[e]indol-3-yl]carbonyl]cyclohexane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7jtm:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST

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