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- ChemComp-EFD: avacopan -

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Basic information

EntryDatabase: PDB chemical components / ID: EFD
NameName: avacopan
Synonyms: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
Commentmedication, inhibitor, antagonist*YM

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Chemical information

Composition
Formula: C33H35F4N3O2 / Number of atoms: 77 / Formula weight: 581.644 / Formal charge: 0
Others

6c1r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EFD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C1R
History
Create componentJan 8, 2018
Initial releaseMay 30, 2018
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01C1N(C(C(CC1)C(Nc2ccc(c(c2)C(F)(F)F)C)=O)c3ccc(cc3)NC4CCCC4)C(c5c(cccc5F)C)=O
CACTVS 3.385Cc1ccc(NC(=O)[CH]2CCCN([CH]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cccc(c1C(=O)N2CCCC(C2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(NC(=O)[C@H]2CCCN([C@H]2c3ccc(NC4CCCC4)cc3)C(=O)c5c(C)cccc5F)cc1C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1cccc(c1C(=O)N2CCC[C@@H]([C@@H]2c3ccc(cc3)NC4CCCC4)C(=O)Nc5ccc(c(c5)C(F)(F)F)C)F

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InChI

InChI 1.03InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1

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InChIKey

InChI 1.03PUKBOVABABRILL-YZNIXAGQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzene-1-carbonyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
OpenEye OEToolkits 2.0.6(2~{R},3~{S})-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoranyl-6-methyl-phenyl)carbonyl-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6c1r:
Crystal structure of human C5a receptor in complex with an orthosteric antagonist PMX53 and an allosteric antagonist avacopan

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