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- ChemComp-RMQ: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: RMQ
NameName: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy] ...Name: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid

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Chemical information

Composition
Formula: C41H50ClF2N5O9 / Number of atoms: 108 / Formula weight: 830.314 / Formal charge: 0
Others

7amg

Type: non-polymer / PDB classification: HETAIN / Three letter code: RMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AMG
History
Create componentOct 9, 2020
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)[CH](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[CH](CC(O)=O)Cc1ccc(NC(=O)[CH](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1ccc(cc1)NC(=O)C(Cc2ccccc2Cl)NC(=O)C(c3ccccc3)(F)F)CC(=O)O)NC(=O)COCCNC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)cc1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@H](Cc1ccc(cc1)NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(c3ccccc3)(F)F)CC(=O)O)NC(=O)COCCNC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C41H50ClF2N5O9/c1-25(2)35(49-33(50)24-57-20-19-45-39(56)58-40(3,4)5)37(54)47-30(23-34(51)52)21-26-15-17-29(18-16-26)46-36(53)32(22-27-11-9-10-14-31(27)42)48-38(55)41(43,44)28-12-7-6-8-13-28/h6-18,25,30,32,35H,19-24H2,1-5H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H,49,50)(H,51,52)/t30-,32+,35+/m1/s1

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InChIKey

InChI 1.03WALXJMMKSMGUFF-GOCISWIWSA-N

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PDB entries

Showing all 1 items

PDB-7amg:
IL-17A in complex with small molecule modulators

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