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- ChemComp-63O: N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63O
NameName: N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide

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Chemical information

Composition
Formula: C33H41FN6O4 / Number of atoms: 85 / Formula weight: 604.715 / Formal charge: 0
Others

5hi3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HI3
History
Create componentJan 20, 2016
Initial releaseAug 31, 2016
External linksUniChem / ChemSpider / PubChem / 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 12.01CN(C)C(=O)CC1(CCCC1)CC(NCCc2ccc(cc2)NC(C(NC(=O)c3n(ncc3)C)Cc4ccccc4F)=O)=O
CACTVS 3.385CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[CH](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2
OpenEye OEToolkits 2.0.4Cn1c(ccn1)C(=O)NC(Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CC1(CCCC1)CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c4ccnn4C)cc2
OpenEye OEToolkits 2.0.4Cn1c(ccn1)C(=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C

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InChI

InChI 1.03InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1

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InChIKey

InChI 1.03VWRXSIAIHJZTCV-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{2-[({1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl}acetyl)amino]ethyl}phenyl)-2-fluoro-Nalpha-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-L-phenylalaninamide
OpenEye OEToolkits 2.0.4~{N}-[(2~{S})-1-[[4-[2-[2-[1-[2-(dimethylamino)-2-oxidanylidene-ethyl]cyclopentyl]ethanoylamino]ethyl]phenyl]amino]-3-(2-fluorophenyl)-1-oxidanylidene-propan-2-yl]-2-methyl-pyrazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5hi3:
Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists

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