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- ChemComp-O27: N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: O27
NameName: N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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Chemical information

Composition
Formula: C23H28F3N5O2S / Number of atoms: 62 / Formula weight: 495.561 / Formal charge: 0
Others

3o6g

04R

QAB

04S

Type: peptide-like / PDB classification: HETAIN / Three letter code: O27 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3O6G / Subcomponent: 04R, QAB, 04S
History
Create componentJul 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listAug 1, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc5c(c3C(=O)NC4CCNC4)CCCC5
CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[CH]4CCNC4)c5CCCCc15
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)NC5CCNC5)C(F)(F)F)C1

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SMILES CANONICAL

CACTVS 3.370FC(F)(F)c1nn(CC(=O)Nc2sc3CCCCc3c2C(=O)N[C@@H]4CCNC4)c5CCCCc15
OpenEye OEToolkits 1.7.6C1CCc2c(c(nn2CC(=O)Nc3c(c4c(s3)CCCC4)C(=O)N[C@@H]5CCNC5)C(F)(F)F)C1

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InChI

InChI 1.03InChI=1S/C23H28F3N5O2S/c24-23(25,26)20-14-5-1-3-7-16(14)31(30-20)12-18(32)29-22-19(15-6-2-4-8-17(15)34-22)21(33)28-13-9-10-27-11-13/h13,27H,1-12H2,(H,28,33)(H,29,32)/t13-/m1/s1

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InChIKey

InChI 1.03CFYCEUGQUDABFL-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-pyrrolidin-3-yl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
OpenEye OEToolkits 1.7.6N-[(3R)-pyrrolidin-3-yl]-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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PDB entries

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PDB-3o6g:
Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator

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