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- ChemComp-UL0: 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: UL0
NameName: 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid

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Chemical information

Composition
Formula: C32H47FN4O2 / Number of atoms: 86 / Formula weight: 538.74 / Formal charge: 0
Others

8e5n

Type: non-polymer / PDB classification: HETAIN / Three letter code: UL0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E5N
History
Create componentAug 22, 2022
Initial releaseMar 8, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1
CACTVS 3.385CCn1nc(CC)c(CC)c1C2CCN(CC2)C[CH]3CN(C[CH]3c4cccc(F)c4)CC5(CCCC5)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(nn(c1C2CCN(CC2)CC3CN(CC3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC

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SMILES CANONICAL

CACTVS 3.385CCn1nc(CC)c(CC)c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(F)c4)CC5(CCCC5)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(nn(c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC

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InChI

InChI 1.06InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1

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InChIKey

InChI 1.06PCCHYTAFAXFIAW-LBNVMWSVSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.71-[[(3~{S},4~{S})-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-8e5n:
Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10

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